[2-[(E,3E)-3-[2'-(1-azanylethylcarbamoyl)-5-methyl-spiro[1,3-benzoxazol-3-ium-3,1'-azinan-1-ium]-2-ylidene]-2-methyl-prop-1-enyl]-5-methyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid

Systemtic Name: [2-[(E,3E)-3-[2'-(1-azanylethylcarbamoyl)-5-methyl-spiro[1,3-benzoxazol-3-ium-3,1'-azinan-1-ium]-2-ylidene]-2-methyl-prop-1-enyl]-5-methyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid Openeye Name: [2-[(E,3E)-3-[2'-(1-aminoethylcarbamoyl)-5-methyl-spiro[1,3-benzoxazol-3-ium-3,1'-azinan-1-ium]-2-ylidene]-2-methyl-prop-1-enyl]-5-methyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid CAS Name: [2-[(E,3E)-3-[2'-[(1-aminoethylamino)-oxomethyl]-5-methyl-2-spiro[1,3-benzoxazol-3-ium-3,1'-azinan-1-ium]ylidene]-2-methylprop-1-enyl]-5-methyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid IUPAC Name: [2-[(E,3E)-3-[2'-(1-aminoethylcarbamoyl)-5-methylspiro[1,3-benzoxazol-3-ium-3,1'-azinan-1-ium]-2-ylidene]-2-methylprop-1-enyl]-5-methyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid Traditional Name: [2-[(E,3E)-3-[2'-(1-aminoethylcarbamoyl)-5-methyl-spiro[1,3-benzoxazol-3-ium-3,1'-azinan-1-ium]-2-ylidene]-2-methyl-prop-1-enyl]-5-methyl-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid Formula: C29H36N4O6S+2 MolecularWeight: 568.68434

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC(=[N+]2CS(=O)(=O)O)C=C(C)C=C3[N+]4(CCCCC4C(=O)NC(C)N)C5=C(O3)C=CC(=C5)C

Isomeric SMILES

CC1=CC2=C(C=C1)OC(=[N+]2CS(=O)(=O)O)/C=C(\C)/C=C/3\[N+]4(CCCCC4C(=O)NC(C)N)C5=C(O3)C=CC(=C5)C

InChI

InChI=1S/C29H34N4O6S/c1-18-8-10-25-22(13-18)32(17-40(35,36)37)27(38-25)15-20(3)16-28-33(24-14-19(2)9-11-26(24)39-28)12-6-5-7-23(33)29(34)31-21(4)30/h8-11,13-16,21,23H,5-7,12,17,30H2,1-4H3/p+2/b20-15+,28-16+