3-(4-ethoxy-4-oxidanylidene-butyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

Systemtic Name: 3-(4-ethoxy-4-oxidanylidene-butyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid Openeye Name: 3-(4-ethoxy-4-oxo-butyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid CAS Name: 3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfopropyl)-5-indol-1-iumsulfonic acid IUPAC Name: 3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid Traditional Name: 3-(4-ethoxy-4-keto-butyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid Formula: C19H28NO8S2+ MolecularWeight: 462.55752

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCC1(C(=[N+](C2=C1C=C(C=C2)S(=O)(=O)O)CCCS(=O)(=O)O)C)C

Isomeric SMILES

CCOC(=O)CCCC1(C(=[N+](C2=C1C=C(C=C2)S(=O)(=O)O)CCCS(=O)(=O)O)C)C

InChI

InChI=1S/C19H27NO8S2/c1-4-28-18(21)7-5-10-19(3)14(2)20(11-6-12-29(22,23)24)17-9-8-15(13-16(17)19)30(25,26)27/h8-9,13H,4-7,10-12H2,1-3H3,(H-,22,23,24,25,26,27)/p+1