1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium

C36H64N2+2 — CID 160827832

IUPAC1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
SMILESCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C19H34N.C17H30N/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h13,15-16,18-19H,2-12,14,17H2,1H3;11,13-14,16-17H,2-10,12,15H2,1H3/q2*+1
InChIKeySGKLISLBBPJKBZ-UHFFFAOYSA-N
MW524.92 g/mol
LogP10.57
Rot. Bonds24

About 1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium

1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium (PubChem CID 160827832) has the molecular formula C36H64N2+2 and a molecular weight of 524.92 g/mol. Its IUPAC name is 1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium.

Molecular Properties

Compound Name1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
PubChem CID160827832
Molecular FormulaC36H64N2+2
Molecular Weight524.92 g/mol
Exact Mass524.51
IUPAC Name1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
SMILESCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C19H34N.C17H30N/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h13,15-16,18-19H,2-12,14,17H2,1H3;11,13-14,16-17H,2-10,12,15H2,1H3/q2*+1
InChIKeySGKLISLBBPJKBZ-UHFFFAOYSA-N
XLogP10.57
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 510.57
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'}

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Related Compounds

1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium
CID 7718
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127
1-dodecylpyridin-1-ium;iodide;dihydroiodide
CID 173462449
1-pentylpyridin-1-ium;trihydrobromide
CID 174936866
1-hexadecylpyridin-1-ium;methanamine;chloride
CID 173138894

Frequently Asked Questions

What is the IUPAC name of 1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium?
The IUPAC name of 1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium (CID 160827832) is 1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium.
What is the SMILES notation for 1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium?
The canonical SMILES for 1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium is CCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCC[n+]1ccccc1.
What is the InChIKey of 1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium?
The InChIKey is SGKLISLBBPJKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N.C17H30N/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h13,15-16,18-19H,2-12,14,17H2,1H3;11,13-14,16-17H,2-10,12,15H2,1H3/q2*+1.
What are the key properties of 1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium?
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium has a molecular weight of 524.92 g/mol, XLogP of 10.57, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium is sourced from PubChem (CID 160827832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).