4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C56H68N2+2 — CID 159774603

IUPAC4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccc(C3CCC(C4CCCC4)CC3)cc2)cc[n+]1C.[2H]C([2H])(CCCCCC)c1ccc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc1
InChIInChI=1S/C30H36N.C26H32N/c1-22-7-3-6-10-29(22)30-21-28(19-20-31(30)2)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-8-4-5-9-23;1-4-5-6-7-8-12-22-14-16-23(17-15-22)24-18-19-27(3)26(20-24)25-13-10-9-11-21(25)2/h3,6-7,10,15-21,23-25H,4-5,8-9,11-14H2,1-2H3;9-11,13-20H,4-8,12H2,1-3H3/q2*+1/i;12D2
InChIKeyMHSKSFCBRWYRIV-JRKWAUQFSA-N
MW771.19 g/mol
LogP14.28
Rot. Bonds12

About 4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 159774603) has the molecular formula C56H68N2+2 and a molecular weight of 771.19 g/mol. Its IUPAC name is 4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID159774603
Molecular FormulaC56H68N2+2
Molecular Weight771.19 g/mol
Exact Mass770.55
IUPAC Name4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccc(C3CCC(C4CCCC4)CC3)cc2)cc[n+]1C.[2H]C([2H])(CCCCCC)c1ccc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc1
InChIInChI=1S/C30H36N.C26H32N/c1-22-7-3-6-10-29(22)30-21-28(19-20-31(30)2)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-8-4-5-9-23;1-4-5-6-7-8-12-22-14-16-23(17-15-22)24-18-19-27(3)26(20-24)25-13-10-9-11-21(25)2/h3,6-7,10,15-21,23-25H,4-5,8-9,11-14H2,1-2H3;9-11,13-20H,4-8,12H2,1-3H3/q2*+1/i;12D2
InChIKeyMHSKSFCBRWYRIV-JRKWAUQFSA-N
XLogP14.28
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.19
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium with MolForge

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Related Compounds

4-[4-(3-cyclohexylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 158414982
4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 170089897
4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777994
5-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777927
4-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(4-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 163702671
4-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-phenylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-propan-2-ylphenyl)pyridin-1-ium
CID 162265556
4-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(4-ethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(3-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-propan-2-ylphenyl)pyridin-1-ium
CID 161078328
5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777940
4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166564143
4-[6-(4-cyclopentylcyclohexyl)naphthalen-2-yl]-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830022
4-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166563835
4-[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 161092221

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 159774603) is 4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1cc(-c2ccc(C3CCC(C4CCCC4)CC3)cc2)cc[n+]1C.[2H]C([2H])(CCCCCC)c1ccc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc1.
What is the InChIKey of 4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is MHSKSFCBRWYRIV-JRKWAUQFSA-N. The full InChI is InChI=1S/C30H36N.C26H32N/c1-22-7-3-6-10-29(22)30-21-28(19-20-31(30)2)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-8-4-5-9-23;1-4-5-6-7-8-12-22-14-16-23(17-15-22)24-18-19-27(3)26(20-24)25-13-10-9-11-21(25)2/h3,6-7,10,15-21,23-25H,4-5,8-9,11-14H2,1-2H3;9-11,13-20H,4-8,12H2,1-3H3/q2*+1/i;12D2.
What are the key properties of 4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 771.19 g/mol, XLogP of 14.28, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 159774603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).