Tetrasodium 4,4'-(carbonylbis(imino-1H-pyrrole-4,2-diylcarbonylimino(1-methyl-1H-pyrrole-4,2-diyl)carbonylimino))bis-1,7-naphthalenedisulfonate

HCID 11636697

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Basic information

CAS: 208576-37-8
Standard SMILES: Cn1cc(NC(=O)c2cc(NC(=O)Nc3c[nH]c(C(=O)Nc4cc(C(=O)Nc5ccc(S(=O)(=O)[O-])c6cc(S(=O)(=O)[O-])ccc56)n(C)c4)c3)c[nH]2)cc1C(=O)Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc12.[Na+].[Na+].[Na+].[Na+]
InChIKey: QHDNOGPTZQFRDE-UHFFFAOYSA-J
Molecular formula: C43H32N10Na4O17S4
Average molar mass: 1,181 g/mol
Monoisotopic mass: 1,180.0420514

Names & identifiers

Preferred name: Tetrasodium 4,4'-(carbonylbis(imino-1H-pyrrole-4,2-diylcarbonylimino(1-methyl-1H-pyrrole-4,2-diyl)carbonylimino))bis-1,7-naphthalenedisulfonate
IUPAC: tetrasodium;4-[[4-[[4-[[5-[[5-[(4,6-disulfonatonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-pyrrol-3-yl]carbamoylamino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonate

Names & synonyms

CHEMBL2621181,7-NAPHTHALENEDISULFONIC ACID, 4,4'-(CARBONYLBIS(IMINO-1H-PYRROLE-4,2-DIYLCARBONYLIMINO(1-METHYL-1H-PYRROLE-4,2-DIYL)CARBONYLIMINO))BIS-, SODIUM SALT (1:4)1,7-NAPHTHALENEDISULFONIC ACID, 4,4'-(CARBONYLBIS(IMINO-1H-PYRROLE-4,2-DIYLCARBONYLIMINO(1-METHYL-1H-PYRROLE-4,2-DIYL)CARBONYLIMINO))BIS-, TETRASODIUM SALTTETRASODIUM 4,4'-(CARBONYLBIS(IMINO-1H-PYRROLE-4,2-DIYLCARBONYLIMINO(1-METHYL-1H-PYRROLE-4,2-DIYL)CARBONYLIMINO))BIS-1,7-NAPHTHALENEDISULFONATE

Database identifiers

CAS: 208576-37-8
PubChem CID: 11636697
ChEMBL: CHEMBL262118
UNII: D6P8TK24QP

Properties

Computed structural properties

Topological polar surface area: 461 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 17
Rotatable bonds: 10
Heavy atoms: 78
Formal charge: 0
Complexity: 2,370

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