2-[(E)-2-[7-(dihexylamino)-2-oxidanyl-4-oxidanylidene-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

Systemtic Name: 2-[(E)-2-[7-(dihexylamino)-2-oxidanyl-4-oxidanylidene-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid Openeye Name: 2-[(E)-2-[7-(dihexylamino)-2-hydroxy-4-oxo-1H-quinolin-3-yl]vinyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid CAS Name: 2-[(E)-2-[7-(dihexylamino)-2-hydroxy-4-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-5-indol-1-iumsulfonic acid IUPAC Name: 2-[(E)-2-[7-(dihexylamino)-2-hydroxy-4-oxo-1H-quinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid Traditional Name: 2-[(E)-2-[7-(dihexylamino)-2-hydroxy-4-keto-1H-quinolin-3-yl]vinyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid Formula: C36H50N3O8S2+ MolecularWeight: 716.9275

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN(CCCCCC)C1=CC2=C(C=C1)C(=O)C(=C(N2)O)C=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCS(=O)(=O)O

Isomeric SMILES

CCCCCCN(CCCCCC)C1=CC2=C(C=C1)C(=O)C(=C(N2)O)/C=C/C3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCS(=O)(=O)O

InChI

InChI=1S/C36H49N3O8S2/c1-5-7-9-11-20-38(21-12-10-8-6-2)26-14-16-28-31(24-26)37-35(41)29(34(28)40)17-19-33-36(3,4)30-25-27(49(45,46)47)15-18-32(30)39(33)22-13-23-48(42,43)44/h14-19,24-25H,5-13,20-23H2,1-4H3,(H3,37,40,41,42,43,44,45,46,47)/p+1