4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C33H46N+ — CID 140777935

IUPAC4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILES[2H]C(c1cc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc(C([2H])(C(C)C)C(C)C)c1)(C(C)C)C(C)C
InChIInChI=1S/C33H46N/c1-21(2)32(22(3)4)28-17-27(18-29(19-28)33(23(5)6)24(7)8)26-15-16-34(10)31(20-26)30-14-12-11-13-25(30)9/h11-24,32-33H,1-10H3/q+1/i32D,33D
InChIKeyISRGDKKQGIWVHF-AWBUEKCLSA-N
MW458.75 g/mol
LogP8.94
Rot. Bonds8

About 4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140777935) has the molecular formula C33H46N+ and a molecular weight of 458.75 g/mol. Its IUPAC name is 4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID140777935
Molecular FormulaC33H46N+
Molecular Weight458.75 g/mol
Exact Mass458.38
IUPAC Name4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILES[2H]C(c1cc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc(C([2H])(C(C)C)C(C)C)c1)(C(C)C)C(C)C
InChIInChI=1S/C33H46N/c1-21(2)32(22(3)4)28-17-27(18-29(19-28)33(23(5)6)24(7)8)26-15-16-34(10)31(20-26)30-14-12-11-13-25(30)9/h11-24,32-33H,1-10H3/q+1/i32D,33D
InChIKeyISRGDKKQGIWVHF-AWBUEKCLSA-N
XLogP8.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.75
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 123488433
1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium
CID 58421065
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
5-(3,5-diethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,6,6-pentadeuteriocyclohexyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(1,2,2,5,5-pentadeuteriocyclopentyl)phenyl]pyridin-1-ium
CID 163630059
4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166564143
4-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166563835
1-methyl-2-(2-methylphenyl)-4-[6-(2-methylpropyl)-2-pyridinyl]pyridin-1-ium
CID 123166684
4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777994
1-methyl-4-(11-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-2-(2-methylphenyl)pyridin-1-ium
CID 140861442
2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium
CID 167365541
4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
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-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140777935) is 4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is [2H]C(c1cc(-c2cc[n+](C)c(-c3ccccc3C)c2)cc(C([2H])(C(C)C)C(C)C)c1)(C(C)C)C(C)C.
What is the InChIKey of 4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is ISRGDKKQGIWVHF-AWBUEKCLSA-N. The full InChI is InChI=1S/C33H46N/c1-21(2)32(22(3)4)28-17-27(18-29(19-28)33(23(5)6)24(7)8)26-15-16-34(10)31(20-26)30-14-12-11-13-25(30)9/h11-24,32-33H,1-10H3/q+1/i32D,33D.
What are the key properties of 4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 458.75 g/mol, XLogP of 8.94, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140777935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).