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

C21H38IN — CID 44597377

IUPAC1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide
SMILESCCCCCCCCCCC[C@H](C)CCC[n+]1ccccc1.[I-]
InChIInChI=1S/C21H38N.HI/c1-3-4-5-6-7-8-9-10-12-16-21(2)17-15-20-22-18-13-11-14-19-22;/h11,13-14,18-19,21H,3-10,12,15-17,20H2,1-2H3;1H/q+1;/p-1/t21-;/m0./s1
InChIKeyLLRNUWAVBVLNQW-BOXHHOBZSA-M
MW431.45 g/mol
LogP3.32
Rot. Bonds14

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

1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide (PubChem CID 44597377) has the molecular formula C21H38IN and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide
PubChem CID44597377
Molecular FormulaC21H38IN
Molecular Weight431.45 g/mol
Exact Mass431.20
IUPAC Name1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide
SMILESCCCCCCCCCCC[C@H](C)CCC[n+]1ccccc1.[I-]
InChIInChI=1S/C21H38N.HI/c1-3-4-5-6-7-8-9-10-12-16-21(2)17-15-20-22-18-13-11-14-19-22;/h11,13-14,18-19,21H,3-10,12,15-17,20H2,1-2H3;1H/q+1;/p-1/t21-;/m0./s1
InChIKeyLLRNUWAVBVLNQW-BOXHHOBZSA-M
XLogP3.32
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate
CID 44597381
1-(4-methyloctyl)pyridin-1-ium hexafluorophosphate
CID 175359710
1-tridecylpyridin-1-ium iodide
CID 71429526
1-pyridin-1-ium-1-yldodecan-4-amine chloride
CID 90458315
1-dodecylpyridin-1-ium;iodide;dihydroiodide
CID 173462449
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide?
The IUPAC name of 1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide (CID 44597377) is 1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide.
What is the SMILES notation for 1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide?
The canonical SMILES for 1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide is CCCCCCCCCCC[C@H](C)CCC[n+]1ccccc1.[I-].
What is the InChIKey of 1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide?
The InChIKey is LLRNUWAVBVLNQW-BOXHHOBZSA-M. The full InChI is InChI=1S/C21H38N.HI/c1-3-4-5-6-7-8-9-10-12-16-21(2)17-15-20-22-18-13-11-14-19-22;/h11,13-14,18-19,21H,3-10,12,15-17,20H2,1-2H3;1H/q+1;/p-1/t21-;/m0./s1.
What are the key properties of 1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide?
1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide has a molecular weight of 431.45 g/mol, XLogP of 3.32, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide is sourced from PubChem (CID 44597377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).