AB74985
34580-14-8 | (2E)-but-2-enedioic acid; 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-8-one
Manufacturer: A2B Chem
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CatalogNumber
AB74985
ChemicalName
(2E)-but-2-enedioic acid; 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-8-one
CasNumber
34580-14-8
MolecularFormula
C23H23NO5S
MolecularWeight
425.4974199999999
MdlNumber
MFCD00079394
Smiles
CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1.OC(=O)C=CC(=O)O
NscNumber
757415
Complexity
595
Covalently-bondedUnitCount
2
DefinedBondStereocenterCount
1
HeavyAtomCount
30
HydrogenBondAcceptorCount
7
HydrogenBondDonorCount
2
RotatableBondCount
2
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CatalogNumber: AB74985
ChemicalName: (2E)-but-2-enedioic acid; 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-8-one
CasNumber: 34580-14-8
MolecularFormula: C23H23NO5S
MolecularWeight: 425.4974199999999
MdlNumber: MFCD00079394
Smiles: CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1.OC(=O)C=CC(=O)O
NscNumber: 757415
Complexity: 595
Covalently-bondedUnitCount: 2
DefinedBondStereocenterCount: 1
HeavyAtomCount: 30
HydrogenBondAcceptorCount: 7
HydrogenBondDonorCount: 2
RotatableBondCount: 2
CatalogNumber:
AB74985
ChemicalName:
(2E)-but-2-enedioic acid; 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-8-one
CasNumber:
34580-14-8
MolecularFormula:
C23H23NO5S
MolecularWeight:
425.4974199999999
MdlNumber:
MFCD00079394
Smiles:
CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1.OC(=O)C=CC(=O)O
NscNumber:
757415
Complexity:
595
Covalently-bondedUnitCount:
2
DefinedBondStereocenterCount:
1
HeavyAtomCount:
30
HydrogenBondAcceptorCount:
7
HydrogenBondDonorCount:
2
RotatableBondCount:
2
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Smiles: [O-]Cc1cc(=O)c(co1)O.[Na+]
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[O-]Cc1cc(=O)c(co1)O.[Na+]
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Smiles: CC([B-](C(C(C)C)C)C(C(C)C)C)C(C)C.[K+]
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CC([B-](C(C(C)C)C)C(C(C)C)C)C(C)C.[K+]
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Smiles: CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C12CC3CC2CC(C1)C3
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CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C12CC3CC2CC(C1)C3
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Covalently-bondedUnitCount:
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