sodium 5-nitro-2-[4-(prop-2-enoylamino)butoxy]-3-[4-(prop-2-enoylamino)butylamino]benzenesulfonate

Systemtic Name: sodium 5-nitro-2-[4-(prop-2-enoylamino)butoxy]-3-[4-(prop-2-enoylamino)butylamino]benzenesulfonate Openeye Name: sodium 5-nitro-2-[4-(prop-2-enoylamino)butoxy]-3-[4-(prop-2-enoylamino)butylamino]benzenesulfonate CAS Name: sodium 5-nitro-2-[4-(1-oxoprop-2-enylamino)butoxy]-3-[4-(1-oxoprop-2-enylamino)butylamino]benzenesulfonate IUPAC Name: sodium 5-nitro-2-[4-(prop-2-enoylamino)butoxy]-3-[4-(prop-2-enoylamino)butylamino]benzenesulfonate Traditional Name: sodium 2-(4-acrylamidobutoxy)-3-(4-acrylamidobutylamino)-5-nitro-besylate Formula: C20H27N4NaO8S MolecularWeight: 506.50515

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Descriptors Computed from Structure

Canonical SMILES:

C=CC(=O)NCCCCNC1=CC(=CC(=C1OCCCCNC(=O)C=C)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]

Isomeric SMILES

C=CC(=O)NCCCCNC1=CC(=CC(=C1OCCCCNC(=O)C=C)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]

InChI

InChI=1S/C20H28N4O8S.Na/c1-3-18(25)22-10-6-5-9-21-16-13-15(24(27)28)14-17(33(29,30)31)20(16)32-12-8-7-11-23-19(26)4-2;/h3-4,13-14,21H,1-2,5-12H2,(H,22,25)(H,23,26)(H,29,30,31);/q;+1/p-1