CS-0783602
1-(3-(N-(2,3-Dihydroxypropyl)acetamido)-5-((2,3-dihydroxypropyl)carbamoyl)-2,4,6-triiodobenzamido)-3-hydroxypropan-2-yl acetate Iodixanol Impurity
Manufacturer: ChemScene
CAS Number: 2730989-02-1
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Purity
98%
MDL No
None
Storage
Sealed in dry,2-8℃
Shipping
Room temperature in continental US; may vary elsewhere.
Molecular Formula
C₂₁H₂₈I₃N₃O₁₀
Molecular Weight
863.17
Synonyms
None
SMILES
O=C(C1=C(I)C(N(C(C)=O)CC(O)CO)=C(I)C(C(NCC(O)CO)=O)=C1I)NCC(OC(C)=O)CO
Tpsa
205.96
Logp
-1.0567
H Acceptors
10
H Donors
7
Rotatable Bonds
13
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SAFETY INFORMATION
ghsPictogramUrl
https://dev-s3.chemscene.com/web-image/physicalization/irritant.svg
Pictograms
Signal Word
Warning
UN Number
N/A
Class
N/A
Packing Group
N/A
Hazard Statements
Precautionary Statements
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₁H₂₈I₃N₃O₁₀
Molecular Weight: 863.17
Synonyms: None
SMILES: O=C(C1=C(I)C(N(C(C)=O)CC(O)CO)=C(I)C(C(NCC(O)CO)=O)=C1I)NCC(OC(C)=O)CO
Tpsa: 205.96
Logp: -1.0567
H Acceptors: 10
H Donors: 7
Rotatable Bonds: 13
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₁H₂₈I₃N₃O₁₀
Molecular Weight:
863.17
Synonyms:
None
SMILES:
O=C(C1=C(I)C(N(C(C)=O)CC(O)CO)=C(I)C(C(NCC(O)CO)=O)=C1I)NCC(OC(C)=O)CO
Tpsa:
205.96
Logp:
-1.0567
H Acceptors:
10
H Donors:
7
Rotatable Bonds:
13
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₅₉H₂₄₃N₄₅O₄₁S₈
Molecular Weight: 3697.43
Synonyms: None
SMILES: [O=C(N[C@@H](CSSC[C@@H](C(N[C@@H](CCC(O)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CCSC)C(N[C@H]1C(C)C)=O)=O)=O)=O)NC2=O)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCCCN)C(N[C@@H](CC3=CNC4=CC=CC=C34)C(N[C@@H](CCSC)C(N[C@@H](CC5=CNC6=CC=CC=C56)C(N[C@@H]([C@H](O)C)C(N[C@@H](CSSC[C@@H](C(N[C@@H](CCC(N)=O)C(N[C@@H](CC(C)C)C(N[C@H]7CC8=CNC9=CC=CC=C89)=O)=O)=O)NC1=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CO)C(N[C@@H](CCCCN)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCCCN)C(N[C@H]2CSSC[C@@H](C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CC(C)C)C(O)=O)=O)=O)=O)=O)NC7=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](CC%10=CC=C(C=C%10)O)N]
Tpsa: N/A
Logp: N/A
H Acceptors: N/A
H Donors: N/A
Rotatable Bonds: N/A
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₅₉H₂₄₃N₄₅O₄₁S₈
Molecular Weight:
3697.43
Synonyms:
None
SMILES:
[O=C(N[C@@H](CSSC[C@@H](C(N[C@@H](CCC(O)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CCSC)C(N[C@H]1C(C)C)=O)=O)=O)=O)NC2=O)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCCCN)C(N[C@@H](CC3=CNC4=CC=CC=C34)C(N[C@@H](CCSC)C(N[C@@H](CC5=CNC6=CC=CC=C56)C(N[C@@H]([C@H](O)C)C(N[C@@H](CSSC[C@@H](C(N[C@@H](CCC(N)=O)C(N[C@@H](CC(C)C)C(N[C@H]7CC8=CNC9=CC=CC=C89)=O)=O)=O)NC1=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CO)C(N[C@@H](CCCCN)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCCCN)C(N[C@H]2CSSC[C@@H](C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CC(C)C)C(O)=O)=O)=O)=O)=O)NC7=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](CC%10=CC=C(C=C%10)O)N]
Tpsa:
N/A
Logp:
N/A
H Acceptors:
N/A
H Donors:
N/A
Rotatable Bonds:
N/A
Purity: 98%
MDL No: None
Storage: 4°C
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₁H₁₃ClN₂O₃S
Molecular Weight: 288.76
Synonyms: None
SMILES: O=C(NC1=CC(S(=O)(N(C)C)=O)=CC=C1Cl)C=C
Tpsa: 66.48
Logp: 1.7148
H Acceptors: 3
H Donors: 1
Rotatable Bonds: 4
Purity:
98%
MDL No:
None
Storage:
4°C
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₁H₁₃ClN₂O₃S
Molecular Weight:
288.76
Synonyms:
None
SMILES:
O=C(NC1=CC(S(=O)(N(C)C)=O)=CC=C1Cl)C=C
Tpsa:
66.48
Logp:
1.7148
H Acceptors:
3
H Donors:
1
Rotatable Bonds:
4
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₁H₇FO₄
Molecular Weight: 222.17
Synonyms: None
SMILES: OC1=C2C=C(F)C=CC2=CC(O)=C1C(O)=O
Tpsa: 77.76
Logp: 2.0883
H Acceptors: 3
H Donors: 3
Rotatable Bonds: 1
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₁H₇FO₄
Molecular Weight:
222.17
Synonyms:
None
SMILES:
OC1=C2C=C(F)C=CC2=CC(O)=C1C(O)=O
Tpsa:
77.76
Logp:
2.0883
H Acceptors:
3
H Donors:
3
Rotatable Bonds:
1