(2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium

C21H40N+ — CID 10736035

IUPAC(2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium
SMILESCCCCC[C@@H]1[C@@H](CCCC)C=C(CCCC)C=[N+]1CCC
InChIInChI=1S/C21H40N/c1-5-9-12-15-21-20(14-11-7-3)17-19(13-10-6-2)18-22(21)16-8-4/h17-18,20-21H,5-16H2,1-4H3/q+1/t20-,21+/m0/s1
InChIKeyPFGWXPMLCMYWRH-LEWJYISDSA-N
MW306.56 g/mol
LogP6.37
Rot. Bonds12

About (2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium

(2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium (PubChem CID 10736035) has the molecular formula C21H40N+ and a molecular weight of 306.56 g/mol. Its IUPAC name is (2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name(2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium
PubChem CID10736035
Molecular FormulaC21H40N+
Molecular Weight306.56 g/mol
Exact Mass306.32
IUPAC Name(2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium
SMILESCCCCC[C@@H]1[C@@H](CCCC)C=C(CCCC)C=[N+]1CCC
InChIInChI=1S/C21H40N/c1-5-9-12-15-21-20(14-11-7-3)17-19(13-10-6-2)18-22(21)16-8-4/h17-18,20-21H,5-16H2,1-4H3/q+1/t20-,21+/m0/s1
InChIKeyPFGWXPMLCMYWRH-LEWJYISDSA-N
XLogP6.37
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.56
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z,3E,5E)-N-butan-2-yl-3-but-3-enylidene-5-ethylidene-9-fluoro-4-methyl-N-[2-[[(Z)-2-methylhex-2-enylidene]amino]propyl]dec-7-en-1-amine
CID 156421248
2-Butyl-3,5-dipropyl-2,3-dihydropyridine
CID 85526511
2-Cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene
CID 56991544
1-(3,3-Dipentylcyclohexyl)-1-azoniacyclododeca-4,8,12-triene
CID 57077910
(2S)-N-[4-[(1R,5R)-2,5-dimethylcyclohex-2-en-1-yl]butyl]-N-ethylpentan-2-amine
CID 68093722
3,3-dioctadecyl-1-propan-2-yl-2H-pyridin-1-ium
CID 69577796
5-Ethyl-2-heptan-4-yl-2,3-dihydropyridine
CID 90902116
2,5-dimethyl-2-[[4-(5-methyl-2-methylidenehex-5-enyl)cycloheptyl]methyl]-3H-pyridine
CID 91261335
2-[1-(1-Ethylcyclobutyl)butan-2-yl]-5-propan-2-yl-2,3-dihydropyridine
CID 91551985
2-ethylidene-6-methyl-N-(8-methyldecyl)heptan-1-imine
CID 123231495
Butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium
CID 123398825
3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine
CID 123579798

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium?
The IUPAC name of (2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium (CID 10736035) is (2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium.
What is the SMILES notation for (2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium?
The canonical SMILES for (2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium is CCCCC[C@@H]1[C@@H](CCCC)C=C(CCCC)C=[N+]1CCC.
What is the InChIKey of (2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium?
The InChIKey is PFGWXPMLCMYWRH-LEWJYISDSA-N. The full InChI is InChI=1S/C21H40N/c1-5-9-12-15-21-20(14-11-7-3)17-19(13-10-6-2)18-22(21)16-8-4/h17-18,20-21H,5-16H2,1-4H3/q+1/t20-,21+/m0/s1.
What are the key properties of (2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium?
(2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium has a molecular weight of 306.56 g/mol, XLogP of 6.37, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3,5-dibutyl-2-pentyl-1-propyl-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 10736035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).