4-{[4-(4-Ethoxyanilino)phenyl](4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methylidene}-N-ethyl-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium

HCID 61366

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Basic information

CAS: 106953-22-4
Standard SMILES: CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)O)c4)C=C3)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3)cc2)cc1
InChIKey: PLVPREXUKUFADG-UHFFFAOYSA-O
Molecular formula: C45H46N3O7S2+
Average molar mass: 805 g/mol
Monoisotopic mass: 804.27771816

Names & identifiers

Preferred name: 4-{[4-(4-Ethoxyanilino)phenyl](4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methylidene}-N-ethyl-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium
IUPAC: [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium

Names & synonyms

SCHEMBL2874508DTXSID60863693PLVPREXUKUFADG-UHFFFAOYSA-O106953-22-44-{[4-(4-Ethoxyanilino)phenyl](4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methylidene}-N-ethyl-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium

Database identifiers

CAS: 106953-22-4
PubChem CID: 61366
DTXSID: DTXSID60863693
Nikkaji: J1.256.549F、J2.744.444J

Properties

Computed structural properties

XLogP: 7.9
Topological polar surface area: 153 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 9
Rotatable bonds: 15
Heavy atoms: 57
Formal charge: 1
Complexity: 1,530

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