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

C129H154N5+5 — CID 158359460

About 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

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 (PubChem CID 158359460) has the molecular formula C129H154N5+5 and a molecular weight of 1788.77 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-[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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158359460
• Molecular Formula: C129H154N5+5
• Molecular Weight: 1788.77 g/mol
• Exact Mass: 1787.31
• IUPAC Name: 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
• SMILES: Cc1ccccc1-c1cc(-c2cc(C(C)C)cc(C(C)C)c2)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc(CC3CCCC3)cc2)cc[n+]1C.[2H]C([2H])([2H])C([2H])(C)c1cc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc(C([2H])(C)C([2H])([2H])[2H])c1.[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
• InChI: InChI=1S/C29H38N.2C25H28N.2C25H30N/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;2*1-17(2)21-13-22(18(3)4)15-23(14-21)20-11-12-26(6)25(16-20)24-10-8-7-9-19(24)5/h9-18H,19-20H2,1-8H3;2*3,6-7,10-16,18,20H,4-5,8-9,17H2,1-2H3;2*7-18H,1-6H3/q5*+1/i19D2,20D2;17D2;;1D3,3D3,17D,18D
• InChIKey: JNSGWZPCBVQABL-LWMPUVAZSA-N
• XLogP: 31.90
• TPSA: 19.40 Ų
• Rotatable Bonds: 22
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1788.77
LogP ≤ 5	31.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

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-[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?

The IUPAC name of 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) is 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.

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-[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?

The canonical SMILES for 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 is Cc1ccccc1-c1cc(-c2cc(C(C)C)cc(C(C)C)c2)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc(CC3CCCC3)cc2)cc[n+]1C.[2H]C([2H])([2H])C([2H])(C)c1cc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc(C([2H])(C)C([2H])([2H])[2H])c1.[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-[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?

The InChIKey is JNSGWZPCBVQABL-LWMPUVAZSA-N. The full InChI is InChI=1S/C29H38N.2C25H28N.2C25H30N/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;2*1-17(2)21-13-22(18(3)4)15-23(14-21)20-11-12-26(6)25(16-20)24-10-8-7-9-19(24)5/h9-18H,19-20H2,1-8H3;2*3,6-7,10-16,18,20H,4-5,8-9,17H2,1-2H3;2*7-18H,1-6H3/q5*+1/i19D2,20D2;17D2;;1D3,3D3,17D,18D;.

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-[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?

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 has a molecular weight of 1788.77 g/mol, XLogP of 31.90, 22 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-[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 is sourced from PubChem (CID 158359460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).