4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium

C130H150N5+5 — CID 157476370

IUPAC4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccc(CC3CCC(C)C3)cc2)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc(CC3CCCCC3)cc2)cc[n+]1C.Cc1ccccc1-c1cc(-c2cccc(CC3CCC(C)C3)c2)cc[n+]1C.[2H]C([2H])(c1ccc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc1)C1CCC(C)C1.[2H]C([2H])(c1cccc(-c2cc[n+](C)c(-c3ccccc3C)c2)c1)C1CCC(C)C1
InChIInChI=1S/5C26H30N/c2*1-19-11-12-22(15-19)16-21-8-6-9-23(17-21)24-13-14-27(3)26(18-24)25-10-5-4-7-20(25)2;2*1-19-8-9-22(16-19)17-21-10-12-23(13-11-21)24-14-15-27(3)26(18-24)25-7-5-4-6-20(25)2;1-20-8-6-7-11-25(20)26-19-24(16-17-27(26)2)23-14-12-22(13-15-23)18-21-9-4-3-5-10-21/h2*4-10,13-14,17-19,22H,11-12,15-16H2,1-3H3;2*4-7,10-15,18-19,22H,8-9,16-17H2,1-3H3;6-8,11-17,19,21H,3-5,9-10,18H2,1-2H3/q5*+1/i16D2;;17D2;;
InChIKeyOBFBEPYQGXCHNU-QCWKBFLESA-N
MW1786.69 g/mol
LogP30.81
Rot. Bonds20

About 4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium

4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 157476370) has the molecular formula C130H150N5+5 and a molecular weight of 1786.69 g/mol. Its IUPAC name is 4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium
PubChem CID157476370
Molecular FormulaC130H150N5+5
Molecular Weight1786.69 g/mol
Exact Mass1785.21
IUPAC Name4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccc(CC3CCC(C)C3)cc2)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc(CC3CCCCC3)cc2)cc[n+]1C.Cc1ccccc1-c1cc(-c2cccc(CC3CCC(C)C3)c2)cc[n+]1C.[2H]C([2H])(c1ccc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc1)C1CCC(C)C1.[2H]C([2H])(c1cccc(-c2cc[n+](C)c(-c3ccccc3C)c2)c1)C1CCC(C)C1
InChIInChI=1S/5C26H30N/c2*1-19-11-12-22(15-19)16-21-8-6-9-23(17-21)24-13-14-27(3)26(18-24)25-10-5-4-7-20(25)2;2*1-19-8-9-22(16-19)17-21-10-12-23(13-11-21)24-14-15-27(3)26(18-24)25-7-5-4-6-20(25)2;1-20-8-6-7-11-25(20)26-19-24(16-17-27(26)2)23-14-12-22(13-15-23)18-21-9-4-3-5-10-21/h2*4-10,13-14,17-19,22H,11-12,15-16H2,1-3H3;2*4-7,10-15,18-19,22H,8-9,16-17H2,1-3H3;6-8,11-17,19,21H,3-5,9-10,18H2,1-2H3/q5*+1/i16D2;;17D2;;
InChIKeyOBFBEPYQGXCHNU-QCWKBFLESA-N
XLogP30.81
TPSA19.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms135
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001786.69
LogP ≤ 530.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium with MolForge

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Related Compounds

5-[4-[cyclohexyl(dideuterio)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 159795295
4-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(4-tert-butylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(cyclopentylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;methane
CID 159767129
4-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[cyclopentyl(dideuterio)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(cyclopentylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 158359460
4-[4-(6-bicyclo[3.1.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]pyridin-1-ium
CID 161120439
4-(1,8-dideuterio-11-phenyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140861393
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-(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
4-[4-[(4,4-dimethylcyclohexyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3,4-dimethyl-5-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[4.5]decan-8-ylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(spiro[5.5]undecan-3-ylmethyl)phenyl]pyridin-1-ium
CID 161461602
hydron;1-[(3-methylcyclopentyl)methyl]-4-phenylbenzene
CID 175255375
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-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 170089897

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium (CID 157476370) is 4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1cc(-c2ccc(CC3CCC(C)C3)cc2)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc(CC3CCCCC3)cc2)cc[n+]1C.Cc1ccccc1-c1cc(-c2cccc(CC3CCC(C)C3)c2)cc[n+]1C.[2H]C([2H])(c1ccc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc1)C1CCC(C)C1.[2H]C([2H])(c1cccc(-c2cc[n+](C)c(-c3ccccc3C)c2)c1)C1CCC(C)C1.
What is the InChIKey of 4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is OBFBEPYQGXCHNU-QCWKBFLESA-N. The full InChI is InChI=1S/5C26H30N/c2*1-19-11-12-22(15-19)16-21-8-6-9-23(17-21)24-13-14-27(3)26(18-24)25-10-5-4-7-20(25)2;2*1-19-8-9-22(16-19)17-21-10-12-23(13-11-21)24-14-15-27(3)26(18-24)25-7-5-4-6-20(25)2;1-20-8-6-7-11-25(20)26-19-24(16-17-27(26)2)23-14-12-22(13-15-23)18-21-9-4-3-5-10-21/h2*4-10,13-14,17-19,22H,11-12,15-16H2,1-3H3;2*4-7,10-15,18-19,22H,8-9,16-17H2,1-3H3;6-8,11-17,19,21H,3-5,9-10,18H2,1-2H3/q5*+1/i16D2;;17D2;;.
What are the key properties of 4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium?
4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 1786.69 g/mol, XLogP of 30.81, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[3-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium;1-methyl-4-[4-[(3-methylcyclopentyl)methyl]phenyl]-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 157476370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).