4-(5-chloranyl-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid; 2-(trimethylazaniumyl)ethanoate

Systemtic Name: 4-(5-chloranyl-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid; 2-(trimethylazaniumyl)ethanoate Openeye Name: 4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid; 2-(trimethylammonio)acetate CAS Name: 4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-butanesulfonic acid; 2-(trimethylammonio)acetate IUPAC Name: 4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid; 2-(trimethylazaniumyl)acetate Traditional Name: 4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid; 2-(trimethylammonio)acetate Formula: C17H26ClN2O5S2+ MolecularWeight: 437.98174

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCCS(=O)(=O)O.C[N+](C)(C)CC(=O)[O-]

Isomeric SMILES

CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCCS(=O)(=O)O.C[N+](C)(C)CC(=O)[O-]

InChI

InChI=1S/C12H14ClNO3S2.C5H11NO2/c1-9-14(6-2-3-7-19(15,16)17)11-8-10(13)4-5-12(11)18-9;1-6(2,3)4-5(7)8/h4-5,8H,2-3,6-7H2,1H3;4H2,1-3H3/p+1