Hydrogen (4-((4-(dimethylamino)phenyl)(3,6-disulphonato-1-naphthyl)methylene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium

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Basic information

CAS: 18249-12-2
Standard SMILES: CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1
InChIKey: QTAWOJMFARURQW-UHFFFAOYSA-N
Molecular formula: C27H26N2O6S2
Average molar mass: 538.6 g/mol
Monoisotopic mass: 538.1232289

Overview

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Names & identifiers

Preferred name: Hydrogen (4-((4-(dimethylamino)phenyl)(3,6-disulphonato-1-naphthyl)methylene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium
IUPAC: 4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-7-sulfonaphthalene-2-sulfonate

Names & synonyms

18249-12-2EINECS 242-126-0QTAWOJMFARURQW-UHFFFAOYSA-N4-[[4-(Dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-7-sulfonaphthalene-2-sulfonateHydrogen (4-((4-(dimethylamino)phenyl)(3,6-disulphonato-1-naphthyl)methylene)cyclohexa-2,5-dien-1-ylidene)dimethylammoniumDTXSID901712984-{[4-(Dimethylamino)phenyl][4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-7-sulfonaphthalene-2-sulfonate

Database identifiers

CAS: 18249-12-2
PubChem CID: 87527
DTXSID: DTXSID90171298
EC Number: 242-126-0
Nikkaji: J266.077F

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 135 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 37
Formal charge: 0
Complexity: 1,120

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