N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide;[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-[4-[methyl(4-phenylbutan-2-yl)amino]-4-oxobutanoyl]-(2-pyridin-2-ylethyl)azanium

C78H110ClN8O4+ — CID 87787897

About N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide;[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-[4-[methyl(4-phenylbutan-2-yl)amino]-4-oxobutanoyl]-(2-pyridin-2-ylethyl)azanium

N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide;[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-[4-[methyl(4-phenylbutan-2-yl)amino]-4-oxobutanoyl]-(2-pyridin-2-ylethyl)azanium (PubChem CID 87787897) has the molecular formula C78H110ClN8O4+ and a molecular weight of 1259.24 g/mol. Its IUPAC name is N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide;[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-[4-[methyl(4-phenylbutan-2-yl)amino]-4-oxobutanoyl]-(2-pyridin-2-ylethyl)azanium.

Molecular Properties

• Compound Name: N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide;[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-[4-[methyl(4-phenylbutan-2-yl)amino]-4-oxobutanoyl]-(2-pyridin-2-ylethyl)azanium
• PubChem CID: 87787897
• Molecular Formula: C78H110ClN8O4+
• Molecular Weight: 1259.24 g/mol
• Exact Mass: 1257.83
• IUPAC Name: N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide;[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-[4-[methyl(4-phenylbutan-2-yl)amino]-4-oxobutanoyl]-(2-pyridin-2-ylethyl)azanium
• SMILES: CN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)N2CC=CCC2)CC1.Cc1ccc(CC2(N(C)C)CCC([N+](CCc3ccccn3)(C(=O)CCC(=O)N(C)C(C)CCc3ccccc3)C3CCC(Cc4cccc(C)c4)(N(C)C)CC3)CC2)cc1
• InChI: InChI=1S/C54H76N5O2.C24H34ClN3O2/c1-42-20-23-46(24-21-42)40-53(56(4)5)33-28-49(29-34-53)59(38-32-48-19-12-13-37-55-48,50-30-35-54(36-31-50,57(6)7)41-47-18-14-15-43(2)39-47)52(61)27-26-51(60)58(8)44(3)22-25-45-16-10-9-11-17-45;1-27(2)24(18-19-7-6-8-20(25)17-19)13-11-21(12-14-24)26-22(29)9-10-23(30)28-15-4-3-5-16-28/h9-21,23-24,37,39,44,49-50H,22,25-36,38,40-41H2,1-8H3;3-4,6-8,17,21H,5,9-16,18H2,1-2H3,(H,26,29)/q+1
• InChIKey: QTBRCHLFRYCMOY-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 109.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.24
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide;[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-[4-[methyl(4-phenylbutan-2-yl)amino]-4-oxobutanoyl]-(2-pyridin-2-ylethyl)azanium?

The IUPAC name of N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide;[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-[4-[methyl(4-phenylbutan-2-yl)amino]-4-oxobutanoyl]-(2-pyridin-2-ylethyl)azanium (CID 87787897) is N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide;[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-[4-[methyl(4-phenylbutan-2-yl)amino]-4-oxobutanoyl]-(2-pyridin-2-ylethyl)azanium.

What is the SMILES notation for N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide;[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-[4-[methyl(4-phenylbutan-2-yl)amino]-4-oxobutanoyl]-(2-pyridin-2-ylethyl)azanium?

The canonical SMILES for N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide;[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-[4-[methyl(4-phenylbutan-2-yl)amino]-4-oxobutanoyl]-(2-pyridin-2-ylethyl)azanium is CN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)N2CC=CCC2)CC1.Cc1ccc(CC2(N(C)C)CCC([N+](CCc3ccccn3)(C(=O)CCC(=O)N(C)C(C)CCc3ccccc3)C3CCC(Cc4cccc(C)c4)(N(C)C)CC3)CC2)cc1.

What is the InChIKey of N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide;[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-[4-[methyl(4-phenylbutan-2-yl)amino]-4-oxobutanoyl]-(2-pyridin-2-ylethyl)azanium?

The InChIKey is QTBRCHLFRYCMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76N5O2.C24H34ClN3O2/c1-42-20-23-46(24-21-42)40-53(56(4)5)33-28-49(29-34-53)59(38-32-48-19-12-13-37-55-48,50-30-35-54(36-31-50,57(6)7)41-47-18-14-15-43(2)39-47)52(61)27-26-51(60)58(8)44(3)22-25-45-16-10-9-11-17-45;1-27(2)24(18-19-7-6-8-20(25)17-19)13-11-21(12-14-24)26-22(29)9-10-23(30)28-15-4-3-5-16-28/h9-21,23-24,37,39,44,49-50H,22,25-36,38,40-41H2,1-8H3;3-4,6-8,17,21H,5,9-16,18H2,1-2H3,(H,26,29)/q+1;.

What are the key properties of N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide;[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-[4-[methyl(4-phenylbutan-2-yl)amino]-4-oxobutanoyl]-(2-pyridin-2-ylethyl)azanium?

N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide;[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-[4-[methyl(4-phenylbutan-2-yl)amino]-4-oxobutanoyl]-(2-pyridin-2-ylethyl)azanium has a molecular weight of 1259.24 g/mol, XLogP of 13.63, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide;[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-[4-[methyl(4-phenylbutan-2-yl)amino]-4-oxobutanoyl]-(2-pyridin-2-ylethyl)azanium is sourced from PubChem (CID 87787897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).