3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium

C17H21N2+ — CID 140881375

IUPAC3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium
SMILES[2H]C1(c2ccc[n+](C)c2-c2ccncc2C)CCCC1
InChIInChI=1S/C17H21N2/c1-13-12-18-10-9-15(13)17-16(8-5-11-19(17)2)14-6-3-4-7-14/h5,8-12,14H,3-4,6-7H2,1-2H3/q+1/i14D
InChIKeyDZNKBZGGOZSXDL-FCFVPJCTSA-N
MW254.38 g/mol
LogP3.54
Rot. Bonds2

About 3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium

3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium (PubChem CID 140881375) has the molecular formula C17H21N2+ and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium.

Molecular Properties

Compound Name3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium
PubChem CID140881375
Molecular FormulaC17H21N2+
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium
SMILES[2H]C1(c2ccc[n+](C)c2-c2ccncc2C)CCCC1
InChIInChI=1S/C17H21N2/c1-13-12-18-10-9-15(13)17-16(8-5-11-19(17)2)14-6-3-4-7-14/h5,8-12,14H,3-4,6-7H2,1-2H3/q+1/i14D
InChIKeyDZNKBZGGOZSXDL-FCFVPJCTSA-N
XLogP3.54
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium
CID 140881284
5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium
CID 140881322
1-methyl-2-(3-methyl-4-pyridinyl)pyrazin-1-ium
CID 155790399
3-cycloheptyl-4-methylpyridine
CID 146408954
3-methyl-4-(2-methylphenyl)pyridine
CID 130153052
2-(5-cyclohexyl-2,4-dimethylphenyl)-1-methylpyridin-1-ium
CID 167365761
2-[2-(1-deuteriocyclopentyl)-6-methylphenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 140881400
4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium
CID 159700127
6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline
CID 166050938
5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium
CID 162785540
1,5,9-trimethyl-5H-indeno[1,2-b]pyridin-1-ium
CID 170684386
1-methyl-6-(3-methyl-4-pyridinyl)-1,2,4-triazin-1-ium
CID 155790388

Frequently Asked Questions

What is the IUPAC name of 3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium?
The IUPAC name of 3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium (CID 140881375) is 3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium.
What is the SMILES notation for 3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium?
The canonical SMILES for 3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium is [2H]C1(c2ccc[n+](C)c2-c2ccncc2C)CCCC1.
What is the InChIKey of 3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium?
The InChIKey is DZNKBZGGOZSXDL-FCFVPJCTSA-N. The full InChI is InChI=1S/C17H21N2/c1-13-12-18-10-9-15(13)17-16(8-5-11-19(17)2)14-6-3-4-7-14/h5,8-12,14H,3-4,6-7H2,1-2H3/q+1/i14D.
What are the key properties of 3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium?
3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium has a molecular weight of 254.38 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium is sourced from PubChem (CID 140881375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).