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

C103H124N4+4 — CID 159767129

IUPAC4-[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
SMILESC.Cc1ccccc1-c1cc(-c2ccc(C(C)(C)C)cc2)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc(CC3CCCC3)cc2)cc[n+]1C.[2H]C([2H])(c1cc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc(C([2H])([2H])C(C)(C)C)c1)C(C)(C)C.[2H]C([2H])(c1ccc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc1)C1CCCC1
InChIInChI=1S/C29H38N.2C25H28N.C23H26N.CH4/c1-21-11-9-10-12-26(21)27-18-24(13-14-30(27)8)25-16-22(19-28(2,3)4)15-23(17-25)20-29(5,6)7;2*1-19-7-3-6-10-24(19)25-18-23(15-16-26(25)2)22-13-11-21(12-14-22)17-20-8-4-5-9-20;1-17-8-6-7-9-21(17)22-16-19(14-15-24(22)5)18-10-12-20(13-11-18)23(2,3)4;/h9-18H,19-20H2,1-8H3;2*3,6-7,10-16,18,20H,4-5,8-9,17H2,1-2H3;6-16H,1-5H3;1H4/q4*+1;/i19D2,20D2;17D2;;;
InChIKeyNPRJHNUEXYNVSW-CKYOAKCBSA-N
MW1424.19 g/mol
LogP25.19
Rot. Bonds14

About 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

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 (PubChem CID 159767129) has the molecular formula C103H124N4+4 and a molecular weight of 1424.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID159767129
Molecular FormulaC103H124N4+4
Molecular Weight1424.19 g/mol
Exact Mass1423.02
IUPAC Name4-[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
SMILESC.Cc1ccccc1-c1cc(-c2ccc(C(C)(C)C)cc2)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc(CC3CCCC3)cc2)cc[n+]1C.[2H]C([2H])(c1cc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc(C([2H])([2H])C(C)(C)C)c1)C(C)(C)C.[2H]C([2H])(c1ccc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc1)C1CCCC1
InChIInChI=1S/C29H38N.2C25H28N.C23H26N.CH4/c1-21-11-9-10-12-26(21)27-18-24(13-14-30(27)8)25-16-22(19-28(2,3)4)15-23(17-25)20-29(5,6)7;2*1-19-7-3-6-10-24(19)25-18-23(15-16-26(25)2)22-13-11-21(12-14-22)17-20-8-4-5-9-20;1-17-8-6-7-9-21(17)22-16-19(14-15-24(22)5)18-10-12-20(13-11-18)23(2,3)4;/h9-18H,19-20H2,1-8H3;2*3,6-7,10-16,18,20H,4-5,8-9,17H2,1-2H3;6-16H,1-5H3;1H4/q4*+1;/i19D2,20D2;17D2;;;
InChIKeyNPRJHNUEXYNVSW-CKYOAKCBSA-N
XLogP25.19
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001424.19
LogP ≤ 525.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(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
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-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 171723757
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
5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777883
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
5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 159361372
4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777994
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-(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-[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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.Cc1ccccc1-c1cc(-c2ccc(C(C)(C)C)cc2)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc(CC3CCCC3)cc2)cc[n+]1C.[2H]C([2H])(c1cc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc(C([2H])([2H])C(C)(C)C)c1)C(C)(C)C.[2H]C([2H])(c1ccc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc1)C1CCCC1.
What is the InChIKey of 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?
The InChIKey is NPRJHNUEXYNVSW-CKYOAKCBSA-N. The full InChI is InChI=1S/C29H38N.2C25H28N.C23H26N.CH4/c1-21-11-9-10-12-26(21)27-18-24(13-14-30(27)8)25-16-22(19-28(2,3)4)15-23(17-25)20-29(5,6)7;2*1-19-7-3-6-10-24(19)25-18-23(15-16-26(25)2)22-13-11-21(12-14-22)17-20-8-4-5-9-20;1-17-8-6-7-9-21(17)22-16-19(14-15-24(22)5)18-10-12-20(13-11-18)23(2,3)4;/h9-18H,19-20H2,1-8H3;2*3,6-7,10-16,18,20H,4-5,8-9,17H2,1-2H3;6-16H,1-5H3;1H4/q4*+1;/i19D2,20D2;17D2;;;.
What are the key properties of 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?
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 has a molecular weight of 1424.19 g/mol, XLogP of 25.19, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159767129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).