azane;1-octadecan-9-ylpyridin-1-ium;chloride

C23H45ClN2 — CID 173073424

IUPACazane;1-octadecan-9-ylpyridin-1-ium;chloride
SMILESCCCCCCCCCC(CCCCCCCC)[n+]1ccccc1.N.[Cl-]
InChIInChI=1S/C23H42N.ClH.H3N/c1-3-5-7-9-11-13-16-20-23(24-21-17-14-18-22-24)19-15-12-10-8-6-4-2;;/h14,17-18,21-23H,3-13,15-16,19-20H2,1-2H3;1H;1H3/q+1;;/p-1
InChIKeyJLWYVHKJFONVAG-UHFFFAOYSA-M
MW385.08 g/mol
LogP4.57
Rot. Bonds16

About azane;1-octadecan-9-ylpyridin-1-ium;chloride

azane;1-octadecan-9-ylpyridin-1-ium;chloride (PubChem CID 173073424) has the molecular formula C23H45ClN2 and a molecular weight of 385.08 g/mol. Its IUPAC name is azane;1-octadecan-9-ylpyridin-1-ium;chloride.

Molecular Properties

Compound Nameazane;1-octadecan-9-ylpyridin-1-ium;chloride
PubChem CID173073424
Molecular FormulaC23H45ClN2
Molecular Weight385.08 g/mol
Exact Mass384.33
IUPAC Nameazane;1-octadecan-9-ylpyridin-1-ium;chloride
SMILESCCCCCCCCCC(CCCCCCCC)[n+]1ccccc1.N.[Cl-]
InChIInChI=1S/C23H42N.ClH.H3N/c1-3-5-7-9-11-13-16-20-23(24-21-17-14-18-22-24)19-15-12-10-8-6-4-2;;/h14,17-18,21-23H,3-13,15-16,19-20H2,1-2H3;1H;1H3/q+1;;/p-1
InChIKeyJLWYVHKJFONVAG-UHFFFAOYSA-M
XLogP4.57
TPSA38.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.08
LogP ≤ 54.57
H-Bond Donors ≤ 51
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-octacosan-13-ylpyridin-1-ium
CID 69393150
1-heptacosan-13-ylpyridin-1-ium
CID 69395893
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CID 69387406
1-tricosan-6-ylpyridin-1-ium
CID 69386357
1-(1-iodohexadecyl)pyridin-1-ium
CID 69125350
2-pyridin-1-ium-1-ylhenicosanoic acid
CID 87850387
3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride
CID 67198219
1-pyridin-1-ium-1-yldodecan-4-amine chloride
CID 90458315
azane;1-docosylpyridin-1-ium;chloride;hydrochloride
CID 174856827
1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide
CID 44597377
1-nonan-3-yl-2-propan-2-ylpyridin-1-ium
CID 54158139
1-hexadecylpyridin-1-ium
CID 159475499

Frequently Asked Questions

What is the IUPAC name of azane;1-octadecan-9-ylpyridin-1-ium;chloride?
The IUPAC name of azane;1-octadecan-9-ylpyridin-1-ium;chloride (CID 173073424) is azane;1-octadecan-9-ylpyridin-1-ium;chloride.
What is the SMILES notation for azane;1-octadecan-9-ylpyridin-1-ium;chloride?
The canonical SMILES for azane;1-octadecan-9-ylpyridin-1-ium;chloride is CCCCCCCCCC(CCCCCCCC)[n+]1ccccc1.N.[Cl-].
What is the InChIKey of azane;1-octadecan-9-ylpyridin-1-ium;chloride?
The InChIKey is JLWYVHKJFONVAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H42N.ClH.H3N/c1-3-5-7-9-11-13-16-20-23(24-21-17-14-18-22-24)19-15-12-10-8-6-4-2;;/h14,17-18,21-23H,3-13,15-16,19-20H2,1-2H3;1H;1H3/q+1;;/p-1.
What are the key properties of azane;1-octadecan-9-ylpyridin-1-ium;chloride?
azane;1-octadecan-9-ylpyridin-1-ium;chloride has a molecular weight of 385.08 g/mol, XLogP of 4.57, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-octadecan-9-ylpyridin-1-ium;chloride is sourced from PubChem (CID 173073424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).