4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butanoic acid

Systemtic Name: 4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butanoic acid Openeye Name: 4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butanoic acid CAS Name: 4-[2,3-dimethyl-1-(4-sulfobutyl)-3-indol-1-iumyl]butanoic acid IUPAC Name: 4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butanoic acid Traditional Name: 4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butyric acid Formula: C18H26NO5S+ MolecularWeight: 368.46774

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=CC=CC=C2C1(C)CCCC(=O)O)CCCCS(=O)(=O)O

Isomeric SMILES

CC1=[N+](C2=CC=CC=C2C1(C)CCCC(=O)O)CCCCS(=O)(=O)O

InChI

InChI=1S/C18H25NO5S/c1-14-18(2,11-7-10-17(20)21)15-8-3-4-9-16(15)19(14)12-5-6-13-25(22,23)24/h3-4,8-9H,5-7,10-13H2,1-2H3,(H-,20,21,22,23,24)/p+1