2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid

C30H46NO2+ — CID 69480674

IUPAC2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(C(=O)O)c1ccccc1-[n+]1ccccc1
InChIInChI=1S/C30H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-28(30(32)33)27-22-18-19-24-29(27)31-25-20-16-21-26-31/h16,18-22,24-26,28H,2-15,17,23H2,1H3/p+1
InChIKeyOZHCBISCURUNNH-UHFFFAOYSA-O
MW452.70 g/mol
LogP8.39
Rot. Bonds19

About 2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid

2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid (PubChem CID 69480674) has the molecular formula C30H46NO2+ and a molecular weight of 452.70 g/mol. Its IUPAC name is 2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid.

Molecular Properties

Compound Name2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid
PubChem CID69480674
Molecular FormulaC30H46NO2+
Molecular Weight452.70 g/mol
Exact Mass452.35
IUPAC Name2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(C(=O)O)c1ccccc1-[n+]1ccccc1
InChIInChI=1S/C30H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-28(30(32)33)27-22-18-19-24-29(27)31-25-20-16-21-26-31/h16,18-22,24-26,28H,2-15,17,23H2,1H3/p+1
InChIKeyOZHCBISCURUNNH-UHFFFAOYSA-O
XLogP8.39
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.70
LogP ≤ 58.39
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

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CID 106820197
2-(1-benzofuran-3-yl)octanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid?
The IUPAC name of 2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid (CID 69480674) is 2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid.
What is the SMILES notation for 2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid?
The canonical SMILES for 2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid is CCCCCCCCCCCCCCCCCC(C(=O)O)c1ccccc1-[n+]1ccccc1.
What is the InChIKey of 2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid?
The InChIKey is OZHCBISCURUNNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-28(30(32)33)27-22-18-19-24-29(27)31-25-20-16-21-26-31/h16,18-22,24-26,28H,2-15,17,23H2,1H3/p+1.
What are the key properties of 2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid?
2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid has a molecular weight of 452.70 g/mol, XLogP of 8.39, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid is sourced from PubChem (CID 69480674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).