3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol

C20H28NO+ — CID 70889060

IUPAC3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol
SMILESCCCCc1ccc(CC[n+]2cccc(CCCO)c2)cc1
InChIInChI=1S/C20H28NO/c1-2-3-6-18-9-11-19(12-10-18)13-15-21-14-4-7-20(17-21)8-5-16-22/h4,7,9-12,14,17,22H,2-3,5-6,8,13,15-16H2,1H3/q+1
InChIKeyGTZCIJWPNUCZBS-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.48
Rot. Bonds9

About 3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol

3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol (PubChem CID 70889060) has the molecular formula C20H28NO+ and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol
PubChem CID70889060
Molecular FormulaC20H28NO+
Molecular Weight298.45 g/mol
Exact Mass298.22
IUPAC Name3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol
SMILESCCCCc1ccc(CC[n+]2cccc(CCCO)c2)cc1
InChIInChI=1S/C20H28NO/c1-2-3-6-18-9-11-19(12-10-18)13-15-21-14-4-7-20(17-21)8-5-16-22/h4,7,9-12,14,17,22H,2-3,5-6,8,13,15-16H2,1H3/q+1
InChIKeyGTZCIJWPNUCZBS-UHFFFAOYSA-N
XLogP3.48
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-butyl-1-heptylpyridin-1-ium
CID 69397498
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
3-butyl-1-pentylpyridin-1-ium fluoride
CID 171571112
1-butyl-3-pentylpyridin-1-ium
CID 11845919
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-dodecyl-3-heptylpyridin-1-ium
CID 69392967
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol?
The IUPAC name of 3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol (CID 70889060) is 3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol?
The canonical SMILES for 3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol is CCCCc1ccc(CC[n+]2cccc(CCCO)c2)cc1.
What is the InChIKey of 3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol?
The InChIKey is GTZCIJWPNUCZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO/c1-2-3-6-18-9-11-19(12-10-18)13-15-21-14-4-7-20(17-21)8-5-16-22/h4,7,9-12,14,17,22H,2-3,5-6,8,13,15-16H2,1H3/q+1.
What are the key properties of 3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol?
3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol has a molecular weight of 298.45 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-butylphenyl)ethyl]pyridin-1-ium-3-yl]propan-1-ol is sourced from PubChem (CID 70889060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).