1-dodecylpyridin-1-ium;2-hexadecylpyridine

C38H67N2+ — CID 175400834

IUPAC1-dodecylpyridin-1-ium;2-hexadecylpyridine
SMILESCCCCCCCCCCCCCCCCc1ccccn1.CCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C21H37N.C17H30N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22-21;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h16-17,19-20H,2-15,18H2,1H3;11,13-14,16-17H,2-10,12,15H2,1H3/q;+1
InChIKeyXLQRBCLEELTKME-UHFFFAOYSA-N
MW551.97 g/mol
LogP12.00
Rot. Bonds26

About 1-dodecylpyridin-1-ium;2-hexadecylpyridine

1-dodecylpyridin-1-ium;2-hexadecylpyridine (PubChem CID 175400834) has the molecular formula C38H67N2+ and a molecular weight of 551.97 g/mol. Its IUPAC name is 1-dodecylpyridin-1-ium;2-hexadecylpyridine.

Molecular Properties

Compound Name1-dodecylpyridin-1-ium;2-hexadecylpyridine
PubChem CID175400834
Molecular FormulaC38H67N2+
Molecular Weight551.97 g/mol
Exact Mass551.53
IUPAC Name1-dodecylpyridin-1-ium;2-hexadecylpyridine
SMILESCCCCCCCCCCCCCCCCc1ccccn1.CCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C21H37N.C17H30N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22-21;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h16-17,19-20H,2-15,18H2,1H3;11,13-14,16-17H,2-10,12,15H2,1H3/q;+1
InChIKeyXLQRBCLEELTKME-UHFFFAOYSA-N
XLogP12.00
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.97
LogP ≤ 512.00
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'}

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Related Compounds

2-undecylpyridine
CID 66882765
2-tetradecylpyridine;hydrochloride
CID 45489746
2-hexadecylpyridine;hydrate
CID 141211108
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CID 157411341
chromium;2-pentylpyridine;hydrochloride
CID 175220071
1-docosylpyridin-1-ium;dodecylbenzene
CID 175305615
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
1-hexadecylpyridin-1-ium;pyridine;hydrochloride
CID 174613453
hydroxymethanone;2-undecylpyridine;zinc
CID 87363330

Frequently Asked Questions

What is the IUPAC name of 1-dodecylpyridin-1-ium;2-hexadecylpyridine?
The IUPAC name of 1-dodecylpyridin-1-ium;2-hexadecylpyridine (CID 175400834) is 1-dodecylpyridin-1-ium;2-hexadecylpyridine.
What is the SMILES notation for 1-dodecylpyridin-1-ium;2-hexadecylpyridine?
The canonical SMILES for 1-dodecylpyridin-1-ium;2-hexadecylpyridine is CCCCCCCCCCCCCCCCc1ccccn1.CCCCCCCCCCCC[n+]1ccccc1.
What is the InChIKey of 1-dodecylpyridin-1-ium;2-hexadecylpyridine?
The InChIKey is XLQRBCLEELTKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N.C17H30N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22-21;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h16-17,19-20H,2-15,18H2,1H3;11,13-14,16-17H,2-10,12,15H2,1H3/q;+1.
What are the key properties of 1-dodecylpyridin-1-ium;2-hexadecylpyridine?
1-dodecylpyridin-1-ium;2-hexadecylpyridine has a molecular weight of 551.97 g/mol, XLogP of 12.00, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylpyridin-1-ium;2-hexadecylpyridine is sourced from PubChem (CID 175400834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).