19-(1-methylpyridin-1-ium-2-yl)nonadecanoate

C25H43NO2 — CID 172805806

IUPAC19-(1-methylpyridin-1-ium-2-yl)nonadecanoate
SMILESC[n+]1ccccc1CCCCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C25H43NO2/c1-26-23-19-18-21-24(26)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-25(27)28/h18-19,21,23H,2-17,20,22H2,1H3
InChIKeyRMLGSHJCTJJISL-UHFFFAOYSA-N
MW389.62 g/mol
LogP5.44
Rot. Bonds19

About 19-(1-methylpyridin-1-ium-2-yl)nonadecanoate

19-(1-methylpyridin-1-ium-2-yl)nonadecanoate (PubChem CID 172805806) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is 19-(1-methylpyridin-1-ium-2-yl)nonadecanoate.

Molecular Properties

Compound Name19-(1-methylpyridin-1-ium-2-yl)nonadecanoate
PubChem CID172805806
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC Name19-(1-methylpyridin-1-ium-2-yl)nonadecanoate
SMILESC[n+]1ccccc1CCCCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C25H43NO2/c1-26-23-19-18-21-24(26)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-25(27)28/h18-19,21,23H,2-17,20,22H2,1H3
InChIKeyRMLGSHJCTJJISL-UHFFFAOYSA-N
XLogP5.44
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 55.44
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'}

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Related Compounds

1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium
CID 58017438
1-methyl-2-tetradecylpyridin-1-ium bromide
CID 57359904
N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide
CID 11214900
potassium 15-phenylpentadecanoate
CID 23717018
1-methyl-2-(4-methylpentyl)pyridin-1-ium
CID 58357284
15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate
CID 172746640
19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate
CID 172817998
1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide
CID 126957614
6-pyridin-2-ylhexanoate
CID 7109691
tridecanedioate
CID 6994474
decanedioate;bis(tin(4+));benzoate
CID 160634216
8-pyridin-1-ium-1-yloctanoate
CID 10489175

Frequently Asked Questions

What is the IUPAC name of 19-(1-methylpyridin-1-ium-2-yl)nonadecanoate?
The IUPAC name of 19-(1-methylpyridin-1-ium-2-yl)nonadecanoate (CID 172805806) is 19-(1-methylpyridin-1-ium-2-yl)nonadecanoate.
What is the SMILES notation for 19-(1-methylpyridin-1-ium-2-yl)nonadecanoate?
The canonical SMILES for 19-(1-methylpyridin-1-ium-2-yl)nonadecanoate is C[n+]1ccccc1CCCCCCCCCCCCCCCCCCC(=O)[O-].
What is the InChIKey of 19-(1-methylpyridin-1-ium-2-yl)nonadecanoate?
The InChIKey is RMLGSHJCTJJISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO2/c1-26-23-19-18-21-24(26)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-25(27)28/h18-19,21,23H,2-17,20,22H2,1H3.
What are the key properties of 19-(1-methylpyridin-1-ium-2-yl)nonadecanoate?
19-(1-methylpyridin-1-ium-2-yl)nonadecanoate has a molecular weight of 389.62 g/mol, XLogP of 5.44, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(1-methylpyridin-1-ium-2-yl)nonadecanoate is sourced from PubChem (CID 172805806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).