2-[(3,3-dibutyl-7-methylsulfanyl-2-oxidanylidene-5-phenyl-4H-1,2,5-benzothiadiazepin-2-ium-8-yl)oxy]-2-oxidanylidene-ethanoic acid

Systemtic Name: 2-[(3,3-dibutyl-7-methylsulfanyl-2-oxidanylidene-5-phenyl-4H-1,2,5-benzothiadiazepin-2-ium-8-yl)oxy]-2-oxidanylidene-ethanoic acid Openeye Name: 2-[(3,3-dibutyl-7-methylsulfanyl-2-oxo-5-phenyl-4H-1,2,5-benzothiadiazepin-2-ium-8-yl)oxy]-2-oxo-acetic acid CAS Name: 2-[[3,3-dibutyl-7-(methylthio)-2-oxo-5-phenyl-4H-1,2,5-benzothiadiazepin-2-ium-8-yl]oxy]-2-oxoacetic acid IUPAC Name: 2-[(3,3-dibutyl-7-methylsulfanyl-2-oxo-5-phenyl-4H-1,2,5-benzothiadiazepin-2-ium-8-yl)oxy]-2-oxoacetic acid Traditional Name: 2-[[3,3-dibutyl-2-keto-7-(methylthio)-5-phenyl-4H-1,2,5-benzothiadiazepin-2-ium-8-yl]oxy]-2-keto-acetic acid Formula: C25H31N2O5S2+ MolecularWeight: 503.65404

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(CN(C2=CC(=C(C=C2S[N+]1=O)OC(=O)C(=O)O)SC)C3=CC=CC=C3)CCCC

Isomeric SMILES

CCCCC1(CN(C2=CC(=C(C=C2S[N+]1=O)OC(=O)C(=O)O)SC)C3=CC=CC=C3)CCCC

InChI

InChI=1S/C25H30N2O5S2/c1-4-6-13-25(14-7-5-2)17-26(18-11-9-8-10-12-18)19-15-22(33-3)20(32-24(30)23(28)29)16-21(19)34-27(25)31/h8-12,15-16H,4-7,13-14,17H2,1-3H3/p+1