1-butyl-3,5-diphenylpyridin-1-ium

C21H22N+ — CID 71382796

IUPAC1-butyl-3,5-diphenylpyridin-1-ium
SMILESCCCC[n+]1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C21H22N/c1-2-3-14-22-16-20(18-10-6-4-7-11-18)15-21(17-22)19-12-8-5-9-13-19/h4-13,15-17H,2-3,14H2,1H3/q+1
InChIKeyDVBRZKNABBZOLK-UHFFFAOYSA-N
MW288.41 g/mol
LogP5.11
Rot. Bonds5

About 1-butyl-3,5-diphenylpyridin-1-ium

1-butyl-3,5-diphenylpyridin-1-ium (PubChem CID 71382796) has the molecular formula C21H22N+ and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-butyl-3,5-diphenylpyridin-1-ium.

Molecular Properties

Compound Name1-butyl-3,5-diphenylpyridin-1-ium
PubChem CID71382796
Molecular FormulaC21H22N+
Molecular Weight288.41 g/mol
Exact Mass288.17
IUPAC Name1-butyl-3,5-diphenylpyridin-1-ium
SMILESCCCC[n+]1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C21H22N/c1-2-3-14-22-16-20(18-10-6-4-7-11-18)15-21(17-22)19-12-8-5-9-13-19/h4-13,15-17H,2-3,14H2,1H3/q+1
InChIKeyDVBRZKNABBZOLK-UHFFFAOYSA-N
XLogP5.11
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.41
LogP ≤ 55.11
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

1-butyl-4-phenylpyridin-1-ium
CID 14317875
5-[3-(3,5-diphenylpyridin-1-ium-1-yl)propyl]benzene-1,3-diol
CID 152900593
1,1'-biphenyl;hexadecane
CID 173308514
pentane-1-thiol;3-phenylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 174451877
1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
azane;1,1'-biphenyl;butane
CID 155168826
1,1'-biphenyl;1-bromobutane
CID 174623341
1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate
CID 71360059

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-diphenylpyridin-1-ium?
The IUPAC name of 1-butyl-3,5-diphenylpyridin-1-ium (CID 71382796) is 1-butyl-3,5-diphenylpyridin-1-ium.
What is the SMILES notation for 1-butyl-3,5-diphenylpyridin-1-ium?
The canonical SMILES for 1-butyl-3,5-diphenylpyridin-1-ium is CCCC[n+]1cc(-c2ccccc2)cc(-c2ccccc2)c1.
What is the InChIKey of 1-butyl-3,5-diphenylpyridin-1-ium?
The InChIKey is DVBRZKNABBZOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N/c1-2-3-14-22-16-20(18-10-6-4-7-11-18)15-21(17-22)19-12-8-5-9-13-19/h4-13,15-17H,2-3,14H2,1H3/q+1.
What are the key properties of 1-butyl-3,5-diphenylpyridin-1-ium?
1-butyl-3,5-diphenylpyridin-1-ium has a molecular weight of 288.41 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-diphenylpyridin-1-ium is sourced from PubChem (CID 71382796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).