N,N-diethylethanamine; 4-[2-[2-methyl-3-[3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate

Systemtic Name: N,N-diethylethanamine; 4-[2-[2-methyl-3-[3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate Openeye Name: N,N-diethylethanamine; 4-[2-[2-methyl-3-[3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate CAS Name: N,N-diethylethanamine; 4-[2-[2-methyl-3-[3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]-2-butanesulfonate IUPAC Name: N,N-diethylethanamine; 4-[2-[2-methyl-3-[3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate Traditional Name: 4-[2-[2-methyl-3-[3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate; triethylamine Formula: C32H45N3O6S4 MolecularWeight: 695.9762

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CC.CC(CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CCC(C)S(=O)(=O)O)C)S(=O)(=O)[O-]

Isomeric SMILES

CCN(CC)CC.CC(CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CCC(C)S(=O)(=O)O)C)S(=O)(=O)[O-]

InChI

InChI=1S/C26H30N2O6S4.C6H15N/c1-18(16-25-27(14-12-19(2)37(29,30)31)21-8-4-6-10-23(21)35-25)17-26-28(15-13-20(3)38(32,33)34)22-9-5-7-11-24(22)36-26;1-4-7(5-2)6-3/h4-11,16-17,19-20H,12-15H2,1-3H3,(H-,29,30,31,32,33,34);4-6H2,1-3H3