2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-yl)methyl]-4-sulfo-benzenesulfonate; sodium

Systemtic Name: 2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-yl)methyl]-4-sulfo-benzenesulfonate; sodium Openeye Name: 2-[[4-(diethylamino)phenyl]-(4-diethyliminiocyclohexa-2,5-dien-1-yl)methyl]-4-sulfo-benzenesulfonate; sodium CAS Name: 2-[[4-(diethylamino)phenyl]-(4-diethyliminio-1-cyclohexa-2,5-dienyl)methyl]-4-sulfobenzenesulfonate; sodium IUPAC Name: 2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-yl)methyl]-4-sulfobenzenesulfonate; sodium Traditional Name: 2-[[4-(diethylamino)phenyl]-(4-diethyliminiocyclohexa-2,5-dien-1-yl)methyl]-4-sulfo-besylate; sodium Formula: C27H34N2NaO6S2 MolecularWeight: 569.68843

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC=C(C=C1)C(C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)[O-].[Na]

Isomeric SMILES

CCN(CC)C1=CC=C(C=C1)C(C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)[O-].[Na]

InChI

InChI=1S/C27H34N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35;/h9-20,27H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);