1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate

C23H41NO2 — CID 44597381

IUPAC1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCC[C@H](C)CCC[n+]1ccccc1
InChIInChI=1S/C21H38N.C2H4O2/c1-3-4-5-6-7-8-9-10-12-16-21(2)17-15-20-22-18-13-11-14-19-22;1-2(3)4/h11,13-14,18-19,21H,3-10,12,15-17,20H2,1-2H3;1H3,(H,3,4)/q+1;/p-1/t21-;/m0./s1
InChIKeyYQDWEXBRHLQEAW-BOXHHOBZSA-M
MW363.59 g/mol
LogP5.07
Rot. Bonds14

About 1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate

1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate (PubChem CID 44597381) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is 1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate.

Molecular Properties

Compound Name1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate
PubChem CID44597381
Molecular FormulaC23H41NO2
Molecular Weight363.59 g/mol
Exact Mass363.31
IUPAC Name1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCC[C@H](C)CCC[n+]1ccccc1
InChIInChI=1S/C21H38N.C2H4O2/c1-3-4-5-6-7-8-9-10-12-16-21(2)17-15-20-22-18-13-11-14-19-22;1-2(3)4/h11,13-14,18-19,21H,3-10,12,15-17,20H2,1-2H3;1H3,(H,3,4)/q+1;/p-1/t21-;/m0./s1
InChIKeyYQDWEXBRHLQEAW-BOXHHOBZSA-M
XLogP5.07
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide
CID 44597377
1-(4-methyloctyl)pyridin-1-ium hexafluorophosphate
CID 175359710
1-pyridin-1-ium-1-yldodecan-4-amine chloride
CID 90458315
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride
CID 69137862
1-hexadecylpyridin-1-ium;4-methoxybutanoate
CID 70638130
1-hexadecylpyridin-1-ium;nitric acid
CID 174949027
1-tridecylpyridin-1-ium iodide
CID 71429526
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate?
The IUPAC name of 1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate (CID 44597381) is 1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate.
What is the SMILES notation for 1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate?
The canonical SMILES for 1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate is CC(=O)[O-].CCCCCCCCCCC[C@H](C)CCC[n+]1ccccc1.
What is the InChIKey of 1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate?
The InChIKey is YQDWEXBRHLQEAW-BOXHHOBZSA-M. The full InChI is InChI=1S/C21H38N.C2H4O2/c1-3-4-5-6-7-8-9-10-12-16-21(2)17-15-20-22-18-13-11-14-19-22;1-2(3)4/h11,13-14,18-19,21H,3-10,12,15-17,20H2,1-2H3;1H3,(H,3,4)/q+1;/p-1/t21-;/m0./s1.
What are the key properties of 1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate?
1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate has a molecular weight of 363.59 g/mol, XLogP of 5.07, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate is sourced from PubChem (CID 44597381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).