3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

Systemtic Name: 3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid Openeye Name: 3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid CAS Name: 3,3-dimethyl-1-(3-sulfopropyl)-5-indol-1-iumsulfonic acid IUPAC Name: 3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid Traditional Name: 3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid Formula: C13H18NO6S2+ MolecularWeight: 348.41512

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C=[N+](C2=C1C=C(C=C2)S(=O)(=O)O)CCCS(=O)(=O)O)C

Isomeric SMILES

CC1(C=[N+](C2=C1C=C(C=C2)S(=O)(=O)O)CCCS(=O)(=O)O)C

InChI

InChI=1S/C13H17NO6S2/c1-13(2)9-14(6-3-7-21(15,16)17)12-5-4-10(8-11(12)13)22(18,19)20/h4-5,8-9H,3,6-7H2,1-2H3,(H-,15,16,17,18,19,20)/p+1