[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

C54H76N5O2+ — CID 87787898

IUPAC[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
SMILESCc1ccc(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
InChIInChI=1S/C54H76N5O2/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/h9-21,23-24,37,39,44,49-50H,22,25-36,38,40-41H2,1-8H3/q+1
InChIKeyDPQAWDPDDVKVEJ-UHFFFAOYSA-N
MW827.24 g/mol
LogP9.82
Rot. Bonds18

About [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

[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 87787898) has the molecular formula C54H76N5O2+ and a molecular weight of 827.24 g/mol. Its IUPAC name is [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[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 CID87787898
Molecular FormulaC54H76N5O2+
Molecular Weight827.24 g/mol
Exact Mass826.60
IUPAC Name[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
SMILESCc1ccc(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
InChIInChI=1S/C54H76N5O2/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/h9-21,23-24,37,39,44,49-50H,22,25-36,38,40-41H2,1-8H3/q+1
InChIKeyDPQAWDPDDVKVEJ-UHFFFAOYSA-N
XLogP9.82
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.24
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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 [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 87787898) is [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 [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 [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 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 [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 DPQAWDPDDVKVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76N5O2/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/h9-21,23-24,37,39,44,49-50H,22,25-36,38,40-41H2,1-8H3/q+1.
What are the key properties of [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?
[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 827.24 g/mol, XLogP of 9.82, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 87787898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).