1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride

C76H138Br2Cl2N4 — CID 174994990

IUPAC1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCN1C=CC=CC1.Cl.[Br-].[Br-].[Cl-]
InChIInChI=1S/C21H38N.2C19H34N.C17H31N.2BrH.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;2*1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;;;;/h15,17-18,20-21H,2-14,16,19H2,1H3;2*13,15-16,18-19H,2-12,14,17H2,1H3;11,13-14,16H,2-10,12,15,17H2,1H3;4*1H/q3*+1;;;;;/p-3
InChIKeyFOFWHEMVQVCLEH-UHFFFAOYSA-K
MW1338.68 g/mol
LogP14.53
Rot. Bonds52

About 1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride

1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride (PubChem CID 174994990) has the molecular formula C76H138Br2Cl2N4 and a molecular weight of 1338.68 g/mol. Its IUPAC name is 1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride.

Molecular Properties

Compound Name1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride
PubChem CID174994990
Molecular FormulaC76H138Br2Cl2N4
Molecular Weight1338.68 g/mol
Exact Mass1334.87
IUPAC Name1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCN1C=CC=CC1.Cl.[Br-].[Br-].[Cl-]
InChIInChI=1S/C21H38N.2C19H34N.C17H31N.2BrH.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;2*1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;;;;/h15,17-18,20-21H,2-14,16,19H2,1H3;2*13,15-16,18-19H,2-12,14,17H2,1H3;11,13-14,16H,2-10,12,15,17H2,1H3;4*1H/q3*+1;;;;;/p-3
InChIKeyFOFWHEMVQVCLEH-UHFFFAOYSA-K
XLogP14.53
TPSA14.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds52
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001338.68
LogP ≤ 514.53
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

1-octyl-2H-pyridine;hydrochloride
CID 69369892
1-hexyl-2H-pyridine;hydrochloride
CID 141192021
1-butyl-2H-pyridine;hydrochloride
CID 141072734
aluminum;1-butyl-2H-pyridine;trichloride
CID 175194807
azane;1-docosylpyridin-1-ium;chloride;hydrochloride
CID 174856827
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
CID 175065585
CID 175065585
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride?
The IUPAC name of 1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride (CID 174994990) is 1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride.
What is the SMILES notation for 1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride?
The canonical SMILES for 1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride is CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCN1C=CC=CC1.Cl.[Br-].[Br-].[Cl-].
What is the InChIKey of 1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride?
The InChIKey is FOFWHEMVQVCLEH-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H38N.2C19H34N.C17H31N.2BrH.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;2*1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;;;;/h15,17-18,20-21H,2-14,16,19H2,1H3;2*13,15-16,18-19H,2-12,14,17H2,1H3;11,13-14,16H,2-10,12,15,17H2,1H3;4*1H/q3*+1;;;;;/p-3.
What are the key properties of 1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride?
1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride has a molecular weight of 1338.68 g/mol, XLogP of 14.53, 52 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2H-pyridine;1-hexadecylpyridin-1-ium;bis(1-tetradecylpyridin-1-ium);dibromide;chloride;hydrochloride is sourced from PubChem (CID 174994990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).