5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate

C62H96Cl2N6O8 — CID 87729146

IUPAC5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate
SMILESCCCCC1(C(=O)O)N=CN(C2CCCCC2)C1C1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1.COC(=O)O.COC(=O)OC1(CC(C)C)N=CN(C2CCCCC2)C1CC1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1
InChIInChI=1S/C31H48ClN3O3.C29H44ClN3O2.C2H4O3/c1-22(2)20-31(38-30(36)37-5)28(35(21-33-31)27-9-7-6-8-10-27)19-23-11-13-24(14-12-23)29(34(3)4)25-15-17-26(32)18-16-25;1-4-5-19-29(28(34)35)27(33(20-31-29)25-9-7-6-8-10-25)23-13-11-21(12-14-23)26(32(2)3)22-15-17-24(30)18-16-22;1-5-2(3)4/h15-18,21-24,27-29H,6-14,19-20H2,1-5H3;15-18,20-21,23,25-27H,4-14,19H2,1-3H3,(H,34,35);1H3,(H,3,4)
InChIKeyBYIXBNLAYWWMCQ-UHFFFAOYSA-N
MW1124.39 g/mol
LogP14.83
Rot. Bonds18

About 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate

5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate (PubChem CID 87729146) has the molecular formula C62H96Cl2N6O8 and a molecular weight of 1124.39 g/mol. Its IUPAC name is 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate.

Molecular Properties

Compound Name5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate
PubChem CID87729146
Molecular FormulaC62H96Cl2N6O8
Molecular Weight1124.39 g/mol
Exact Mass1122.67
IUPAC Name5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate
SMILESCCCCC1(C(=O)O)N=CN(C2CCCCC2)C1C1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1.COC(=O)O.COC(=O)OC1(CC(C)C)N=CN(C2CCCCC2)C1CC1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1
InChIInChI=1S/C31H48ClN3O3.C29H44ClN3O2.C2H4O3/c1-22(2)20-31(38-30(36)37-5)28(35(21-33-31)27-9-7-6-8-10-27)19-23-11-13-24(14-12-23)29(34(3)4)25-15-17-26(32)18-16-25;1-4-5-19-29(28(34)35)27(33(20-31-29)25-9-7-6-8-10-25)23-13-11-21(12-14-23)26(32(2)3)22-15-17-24(30)18-16-22;1-5-2(3)4/h15-18,21-24,27-29H,6-14,19-20H2,1-5H3;15-18,20-21,23,25-27H,4-14,19H2,1-3H3,(H,34,35);1H3,(H,3,4)
InChIKeyBYIXBNLAYWWMCQ-UHFFFAOYSA-N
XLogP14.83
TPSA157.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.39
LogP ≤ 514.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate?
The IUPAC name of 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate (CID 87729146) is 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate.
What is the SMILES notation for 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate?
The canonical SMILES for 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate is CCCCC1(C(=O)O)N=CN(C2CCCCC2)C1C1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1.COC(=O)O.COC(=O)OC1(CC(C)C)N=CN(C2CCCCC2)C1CC1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1.
What is the InChIKey of 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate?
The InChIKey is BYIXBNLAYWWMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48ClN3O3.C29H44ClN3O2.C2H4O3/c1-22(2)20-31(38-30(36)37-5)28(35(21-33-31)27-9-7-6-8-10-27)19-23-11-13-24(14-12-23)29(34(3)4)25-15-17-26(32)18-16-25;1-4-5-19-29(28(34)35)27(33(20-31-29)25-9-7-6-8-10-25)23-13-11-21(12-14-23)26(32(2)3)22-15-17-24(30)18-16-22;1-5-2(3)4/h15-18,21-24,27-29H,6-14,19-20H2,1-5H3;15-18,20-21,23,25-27H,4-14,19H2,1-3H3,(H,34,35);1H3,(H,3,4).
What are the key properties of 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate?
5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate has a molecular weight of 1124.39 g/mol, XLogP of 14.83, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate is sourced from PubChem (CID 87729146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).