1-[(2-chloranyl-4,5-dimethoxy-phenyl)methyl]-4-(cyclohexylmethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(2-chloranyl-4,5-dimethoxy-phenyl)methyl]-4-(cyclohexylmethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(2-chloro-4,5-dimethoxy-phenyl)methyl]-4-(cyclohexylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(cyclohexylmethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(cyclohexylmethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-(2-chloro-4,5-dimethoxy-benzyl)-4-(cyclohexylmethyl)-1,4-diazepan-1-ium-5-one Formula: C21H32ClN2O3+ MolecularWeight: 395.94338

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C[NH+]2CCC(=O)N(CC2)CC3CCCCC3)Cl)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C[NH+]2CCC(=O)N(CC2)CC3CCCCC3)Cl)OC

InChI

InChI=1S/C21H31ClN2O3/c1-26-19-12-17(18(22)13-20(19)27-2)15-23-9-8-21(25)24(11-10-23)14-16-6-4-3-5-7-16/h12-13,16H,3-11,14-15H2,1-2H3/p+1