4-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[(4-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate

HCID 5202913

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Basic information

CAS: 5573-22-8
Standard SMILES: CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)Cc3ccc(S(=O)(=O)[O-])cc3)C=C2)c2ccc(N(CC)Cc3ccc(S(=O)(=O)[O-])cc3)cc2)cc1
InChIKey: ILEMJEAHFBMGBL-UHFFFAOYSA-M
Molecular formula: C41H44N3O6S2-
Average molar mass: 738.9 g/mol
Monoisotopic mass: 738.26715348

Names & identifiers

Preferred name: 4-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[(4-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate
IUPAC: 4-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[(4-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate

Names & synonyms

5573-22-8AC1NPET0DTXSID304096434-({[(1E,4E)-4-{[4-(Diethylamino)phenyl](4-{ethyl[(4-sulfonatophenyl)methyl]amino}phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulfonate

Database identifiers

CAS: 5573-22-8
PubChem CID: 5202913
DTXSID: DTXSID30409643

Properties

Computed structural properties

XLogP: 6.7
Topological polar surface area: 141 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 12
Heavy atoms: 52
Formal charge: -1
Complexity: 1,350

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