4-(2,3,3-trimethyl-5-sulfo-indol-1-ium-1-yl)butane-1-sulfonate

Systemtic Name: 4-(2,3,3-trimethyl-5-sulfo-indol-1-ium-1-yl)butane-1-sulfonate Openeye Name: 4-(2,3,3-trimethyl-5-sulfo-indol-1-ium-1-yl)butane-1-sulfonate CAS Name: 4-(2,3,3-trimethyl-5-sulfo-1-indol-1-iumyl)-1-butanesulfonate IUPAC Name: 4-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)butane-1-sulfonate Traditional Name: 4-(2,3,3-trimethyl-5-sulfo-indol-1-ium-1-yl)butane-1-sulfonate Formula: C15H21NO6S2 MolecularWeight: 375.46034

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)O)CCCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)O)CCCCS(=O)(=O)[O-]

InChI

InChI=1S/C15H21NO6S2/c1-11-15(2,3)13-10-12(24(20,21)22)6-7-14(13)16(11)8-4-5-9-23(17,18)19/h6-7,10H,4-5,8-9H2,1-3H3,(H-,17,18,19,20,21,22)