SN 6631

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Basic information

CAS: 19060-42-5
Standard SMILES: C[n+]1cccc(NC(=O)c2ccc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](C)c5)cc4)cc3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: SWYVLZMWVDRUOF-ZVLLBXMWSA-N
Molecular formula: C50H46N6O10S2
Average molar mass: 955.1 g/mol
Monoisotopic mass: 954.27168403

Names & identifiers

Preferred name: SN 6631
IUPAC: bis(4-methylbenzenesulfonate);4-[(E)-3-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzamide

Names & synonyms

SN 663119060-42-5RefChem:1098605CHEMBL3230640Pyridinium, 1-methyl-3-(p-(p-((p-((1-methylpyridinium-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate

Database identifiers

CAS: 19060-42-5
PubChem CID: 6440958
ChEMBL: CHEMBL3230640

Properties

Computed structural properties

Topological polar surface area: 255 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 9
Heavy atoms: 68
Formal charge: 0
Complexity: 1,250

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Compound notes

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