ethyl 4-[4-[[6-(dimethylamino)pyridin-1-ium-3-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[[6-(dimethylamino)pyridin-1-ium-3-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[[6-(dimethylamino)pyridin-1-ium-3-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[[[6-(dimethylamino)-3-pyridin-1-iumyl]amino]-oxomethyl]-1-piperazinyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[[6-(dimethylamino)pyridin-1-ium-3-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[[6-(dimethylamino)pyridin-1-ium-3-yl]carbamoyl]piperazino]sulfonylbenzoic acid ethyl ester Formula: C21H28N5O5S+ MolecularWeight: 462.54252

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)NC3=C[NH+]=C(C=C3)N(C)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)NC3=C[NH+]=C(C=C3)N(C)C

InChI

InChI=1S/C21H27N5O5S/c1-4-31-20(27)16-5-8-18(9-6-16)32(29,30)26-13-11-25(12-14-26)21(28)23-17-7-10-19(22-15-17)24(2)3/h5-10,15H,4,11-14H2,1-3H3,(H,23,28)/p+1