(4-carbamimidoylphenyl) (E)-3-[4-(diethylamino)-2-oxidanyl-phenyl]but-2-enoate hydrochloride

Systemtic Name: (4-carbamimidoylphenyl) (E)-3-[4-(diethylamino)-2-oxidanyl-phenyl]but-2-enoate hydrochloride Openeye Name: (4-carbamimidoylphenyl) (E)-3-[4-(diethylamino)-2-hydroxy-phenyl]but-2-enoate hydrochloride CAS Name: (E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-butenoic acid (4-carbamimidoylphenyl) ester hydrochloride IUPAC Name: (4-carbamimidoylphenyl) (E)-3-[4-(diethylamino)-2-hydroxyphenyl]but-2-enoate hydrochloride Traditional Name: (E)-3-[4-(diethylamino)-2-hydroxy-phenyl]but-2-enoic acid (4-amidinophenyl) ester hydrochloride Formula: C21H26ClN3O3 MolecularWeight: 403.90244

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC(=C(C=C1)C(=CC(=O)OC2=CC=C(C=C2)C(=N)N)C)O.Cl

Isomeric SMILES

CCN(CC)C1=CC(=C(C=C1)/C(=C/C(=O)OC2=CC=C(C=C2)C(=N)N)/C)O.Cl

InChI

InChI=1S/C21H25N3O3.ClH/c1-4-24(5-2)16-8-11-18(19(25)13-16)14(3)12-20(26)27-17-9-6-15(7-10-17)21(22)23;/h6-13,25H,4-5H2,1-3H3,(H3,22,23);1H/b14-12+;