4-[1,1,2-trimethyl-8-(4-sulfobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid

Systemtic Name: 4-[1,1,2-trimethyl-8-(4-sulfobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid Openeye Name: 4-[1,1,2-trimethyl-8-(4-sulfobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid CAS Name: 4-[1,1,2-trimethyl-8-(4-sulfobutoxy)-3-benzo[e]indol-3-iumyl]-1-butanesulfonic acid IUPAC Name: 4-[1,1,2-trimethyl-8-(4-sulfobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid Traditional Name: 4-[1,1,2-trimethyl-8-(4-sulfobutoxy)benz[e]indol-3-ium-3-yl]butane-1-sulfonic acid Formula: C23H32NO7S2+ MolecularWeight: 498.63268

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(C1(C)C)C3=C(C=CC(=C3)OCCCCS(=O)(=O)O)C=C2)CCCCS(=O)(=O)O

Isomeric SMILES

CC1=[N+](C2=C(C1(C)C)C3=C(C=CC(=C3)OCCCCS(=O)(=O)O)C=C2)CCCCS(=O)(=O)O

InChI

InChI=1S/C23H31NO7S2/c1-17-23(2,3)22-20-16-19(31-13-5-7-15-33(28,29)30)10-8-18(20)9-11-21(22)24(17)12-4-6-14-32(25,26)27/h8-11,16H,4-7,12-15H2,1-3H3,(H-,25,26,27,28,29,30)/p+1