1-hexadecylpyridin-1-ium;nitric acid

C21H39N2O3+ — CID 174949027

IUPAC1-hexadecylpyridin-1-ium;nitric acid
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=[N+]([O-])O
InChIInChI=1S/C21H38N.HNO3/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(3)4/h15,17-18,20-21H,2-14,16,19H2,1H3;(H,2,3,4)/q+1;
InChIKeyKMNBYXNPRLKYAQ-UHFFFAOYSA-N
MW367.55 g/mol
LogP6.11
Rot. Bonds15

About 1-hexadecylpyridin-1-ium;nitric acid

1-hexadecylpyridin-1-ium;nitric acid (PubChem CID 174949027) has the molecular formula C21H39N2O3+ and a molecular weight of 367.55 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium;nitric acid.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium;nitric acid
PubChem CID174949027
Molecular FormulaC21H39N2O3+
Molecular Weight367.55 g/mol
Exact Mass367.30
IUPAC Name1-hexadecylpyridin-1-ium;nitric acid
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=[N+]([O-])O
InChIInChI=1S/C21H38N.HNO3/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(3)4/h15,17-18,20-21H,2-14,16,19H2,1H3;(H,2,3,4)/q+1;
InChIKeyKMNBYXNPRLKYAQ-UHFFFAOYSA-N
XLogP6.11
TPSA67.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.55
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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;1-tetradecylpyridin-1-ium
CID 160827832
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-octadecylpyridin-1-ium;sulfuric acid
CID 67927856
1-dodecylpyridin-1-ium;iodide;dihydroiodide
CID 173462449

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyridin-1-ium;nitric acid?
The IUPAC name of 1-hexadecylpyridin-1-ium;nitric acid (CID 174949027) is 1-hexadecylpyridin-1-ium;nitric acid.
What is the SMILES notation for 1-hexadecylpyridin-1-ium;nitric acid?
The canonical SMILES for 1-hexadecylpyridin-1-ium;nitric acid is CCCCCCCCCCCCCCCC[n+]1ccccc1.O=[N+]([O-])O.
What is the InChIKey of 1-hexadecylpyridin-1-ium;nitric acid?
The InChIKey is KMNBYXNPRLKYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N.HNO3/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(3)4/h15,17-18,20-21H,2-14,16,19H2,1H3;(H,2,3,4)/q+1;.
What are the key properties of 1-hexadecylpyridin-1-ium;nitric acid?
1-hexadecylpyridin-1-ium;nitric acid has a molecular weight of 367.55 g/mol, XLogP of 6.11, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyridin-1-ium;nitric acid is sourced from PubChem (CID 174949027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).