[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate

C64H90N6O6S — CID 87745058

About [3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate

[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate (PubChem CID 87745058) has the molecular formula C64H90N6O6S and a molecular weight of 1071.53 g/mol. Its IUPAC name is [3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate.

Molecular Properties

• Compound Name: [3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate
• PubChem CID: 87745058
• Molecular Formula: C64H90N6O6S
• Molecular Weight: 1071.53 g/mol
• Exact Mass: 1070.66
• IUPAC Name: [3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate
• SMILES: COC(=O)OC1(C)N=CN(Cc2ccccc2)C1CC1CCC(C(CCc2ccccc2)N(C)C)CC1.COC(=O)OC1(CCSC)N=CN(Cc2ccccc2)C1CC1CCC(C(CCc2ccccc2)N(C)C)CC1
• InChI: InChI=1S/C33H47N3O3S.C31H43N3O3/c1-35(2)30(20-17-26-11-7-5-8-12-26)29-18-15-27(16-19-29)23-31-33(21-22-40-4,39-32(37)38-3)34-25-36(31)24-28-13-9-6-10-14-28;1-31(37-30(35)36-4)29(34(23-32-31)22-26-13-9-6-10-14-26)21-25-15-18-27(19-16-25)28(33(2)3)20-17-24-11-7-5-8-12-24/h5-14,25,27,29-31H,15-24H2,1-4H3;5-14,23,25,27-29H,15-22H2,1-4H3
• InChIKey: KBOOPNVTQNSFSM-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 108.74 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.53
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate?

The IUPAC name of [3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate (CID 87745058) is [3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate.

What is the SMILES notation for [3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate?

The canonical SMILES for [3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate is COC(=O)OC1(C)N=CN(Cc2ccccc2)C1CC1CCC(C(CCc2ccccc2)N(C)C)CC1.COC(=O)OC1(CCSC)N=CN(Cc2ccccc2)C1CC1CCC(C(CCc2ccccc2)N(C)C)CC1.

What is the InChIKey of [3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate?

The InChIKey is KBOOPNVTQNSFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O3S.C31H43N3O3/c1-35(2)30(20-17-26-11-7-5-8-12-26)29-18-15-27(16-19-29)23-31-33(21-22-40-4,39-32(37)38-3)34-25-36(31)24-28-13-9-6-10-14-28;1-31(37-30(35)36-4)29(34(23-32-31)22-26-13-9-6-10-14-26)21-25-15-18-27(19-16-25)28(33(2)3)20-17-24-11-7-5-8-12-24/h5-14,25,27,29-31H,15-24H2,1-4H3;5-14,23,25,27-29H,15-22H2,1-4H3.

What are the key properties of [3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate?

[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate has a molecular weight of 1071.53 g/mol, XLogP of 13.05, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate is sourced from PubChem (CID 87745058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).