4-[5-chloranyl-2-[2-[[5-chloranyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate; N,N-diethylethanamine

Systemtic Name: 4-[5-chloranyl-2-[2-[[5-chloranyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate; N,N-diethylethanamine Openeye Name: 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylene]butylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate; N,N-diethylethanamine CAS Name: 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-butanesulfonate; N,N-diethylethanamine IUPAC Name: 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate; N,N-diethylethanamine Traditional Name: 4-[5-chloro-2-[3-[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-ethyl-prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate; triethylamine Formula: C33H45Cl2N3O6S4 MolecularWeight: 778.8929

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCC(C)S(=O)(=O)O)C=C3N(C4=C(S3)C=CC(=C4)Cl)CCC(C)S(=O)(=O)[O-].CCN(CC)CC

Isomeric SMILES

CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCC(C)S(=O)(=O)O)C=C3N(C4=C(S3)C=CC(=C4)Cl)CCC(C)S(=O)(=O)[O-].CCN(CC)CC

InChI

InChI=1S/C27H30Cl2N2O6S4.C6H15N/c1-4-19(13-26-30(11-9-17(2)40(32,33)34)22-15-20(28)5-7-24(22)38-26)14-27-31(12-10-18(3)41(35,36)37)23-16-21(29)6-8-25(23)39-27;1-4-7(5-2)6-3/h5-8,13-18H,4,9-12H2,1-3H3,(H-,32,33,34,35,36,37);4-6H2,1-3H3