1-[(2-chloranyl-3,4-dimethoxy-phenyl)methyl]-4-(cyclohexylmethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(2-chloranyl-3,4-dimethoxy-phenyl)methyl]-4-(cyclohexylmethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(2-chloro-3,4-dimethoxy-phenyl)methyl]-4-(cyclohexylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(cyclohexylmethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(cyclohexylmethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-(2-chloro-3,4-dimethoxy-benzyl)-4-(cyclohexylmethyl)-1,4-diazepan-1-ium-5-one Formula: C21H32ClN2O3+ MolecularWeight: 395.94338

Click to see the large picture

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/c1-26-18-9-8-17(20(22)21(18)27-2)15-23-11-10-19(25)24(13-12-23)14-16-6-4-3-5-7-16/h8-9,16H,3-7,10-15H2,1-2H3/p+1