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

C78H90N3+3 — CID 159795295

About 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

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 (PubChem CID 159795295) has the molecular formula C78H90N3+3 and a molecular weight of 1073.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159795295
• Molecular Formula: C78H90N3+3
• Molecular Weight: 1073.62 g/mol
• Exact Mass: 1072.74
• IUPAC Name: 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
• SMILES: Cc1ccccc1-c1ccc(-c2ccc(CC3CCCCC3)cc2)c[n+]1C.[2H]C([2H])(c1ccc(-c2ccc(-c3ccccc3C)[n+](C)c2)cc1)C1CCCCC1.[2H]C([2H])(c1cccc(-c2ccc(-c3ccccc3C)[n+](C)c2)c1)C1CCC(C)C1
• InChI: InChI=1S/3C26H30N/c1-19-11-12-22(15-19)16-21-8-6-9-23(17-21)24-13-14-26(27(3)18-24)25-10-5-4-7-20(25)2;2*1-20-8-6-7-11-25(20)26-17-16-24(19-27(26)2)23-14-12-22(13-15-23)18-21-9-4-3-5-10-21/h4-10,13-14,17-19,22H,11-12,15-16H2,1-3H3;2*6-8,11-17,19,21H,3-5,9-10,18H2,1-2H3/q3*+1/i16D2;18D2
• InChIKey: GVFXANHCZXTPJY-FDNFTPKZSA-N
• XLogP: 18.68
• TPSA: 11.64 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.62
LogP ≤ 5	18.68
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccccc1-c1ccc(-c2ccc(CC3CCCCC3)cc2)c[n+]1C.[2H]C([2H])(c1ccc(-c2ccc(-c3ccccc3C)[n+](C)c2)cc1)C1CCCCC1.[2H]C([2H])(c1cccc(-c2ccc(-c3ccccc3C)[n+](C)c2)c1)C1CCC(C)C1.

What is the InChIKey of 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?

The InChIKey is GVFXANHCZXTPJY-FDNFTPKZSA-N. The full InChI is InChI=1S/3C26H30N/c1-19-11-12-22(15-19)16-21-8-6-9-23(17-21)24-13-14-26(27(3)18-24)25-10-5-4-7-20(25)2;2*1-20-8-6-7-11-25(20)26-17-16-24(19-27(26)2)23-14-12-22(13-15-23)18-21-9-4-3-5-10-21/h4-10,13-14,17-19,22H,11-12,15-16H2,1-3H3;2*6-8,11-17,19,21H,3-5,9-10,18H2,1-2H3/q3*+1/i16D2;18D2;.

What are the key properties of 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?

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 has a molecular weight of 1073.62 g/mol, XLogP of 18.68, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159795295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).