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

Systemtic Name: 4-(5-carboxy-2,3,3-trimethyl-indol-1-ium-1-yl)butane-1-sulfonate Openeye Name: 4-(5-carboxy-2,3,3-trimethyl-indol-1-ium-1-yl)butane-1-sulfonate CAS Name: 4-(5-carboxy-2,3,3-trimethyl-1-indol-1-iumyl)-1-butanesulfonate IUPAC Name: 4-(5-carboxy-2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate Traditional Name: 4-(5-carboxy-2,3,3-trimethyl-indol-1-ium-1-yl)butane-1-sulfonate Formula: C16H21NO5S MolecularWeight: 339.40664

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H21NO5S/c1-11-16(2,3)13-10-12(15(18)19)6-7-14(13)17(11)8-4-5-9-23(20,21)22/h6-7,10H,4-5,8-9H2,1-3H3,(H-,18,19,20,21,22)