1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine

C25H47N2+ — CID 13306849

IUPAC1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine
SMILESCCCCCCN(CCCCCC)c1cc[n+](CC(CC)CCCC)cc1
InChIInChI=1S/C25H47N2/c1-5-9-12-14-19-27(20-15-13-10-6-2)25-17-21-26(22-18-25)23-24(8-4)16-11-7-3/h17-18,21-22,24H,5-16,19-20,23H2,1-4H3/q+1
InChIKeyJPSOFKGSFQPYOS-UHFFFAOYSA-N
MW375.67 g/mol
LogP7.16
Rot. Bonds17

About 1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine

1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine (PubChem CID 13306849) has the molecular formula C25H47N2+ and a molecular weight of 375.67 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine
PubChem CID13306849
Molecular FormulaC25H47N2+
Molecular Weight375.67 g/mol
Exact Mass375.37
IUPAC Name1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine
SMILESCCCCCCN(CCCCCC)c1cc[n+](CC(CC)CCCC)cc1
InChIInChI=1S/C25H47N2/c1-5-9-12-14-19-27(20-15-13-10-6-2)25-17-21-26(22-18-25)23-24(8-4)16-11-7-3/h17-18,21-22,24H,5-16,19-20,23H2,1-4H3/q+1
InChIKeyJPSOFKGSFQPYOS-UHFFFAOYSA-N
XLogP7.16
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.67
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine 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

1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine
CID 90091998
N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine
CID 23165284
tributyl-[4-(didecylamino)phenyl]phosphanium
CID 151289967
N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride
CID 23165283
1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 129155561
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline
CID 88596578
N-(3-ethylheptyl)-2,5-difluoro-N-hexylaniline
CID 18388713

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine?
The IUPAC name of 1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine (CID 13306849) is 1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine?
The canonical SMILES for 1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine is CCCCCCN(CCCCCC)c1cc[n+](CC(CC)CCCC)cc1.
What is the InChIKey of 1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine?
The InChIKey is JPSOFKGSFQPYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N2/c1-5-9-12-14-19-27(20-15-13-10-6-2)25-17-21-26(22-18-25)23-24(8-4)16-11-7-3/h17-18,21-22,24H,5-16,19-20,23H2,1-4H3/q+1.
What are the key properties of 1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine?
1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine has a molecular weight of 375.67 g/mol, XLogP of 7.16, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine is sourced from PubChem (CID 13306849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).