19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate

C31H47NO2 — CID 172817998

IUPAC19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate
SMILESCc1c(CCCCCCCCCCCCCCCCCCC(=O)[O-])ccc[n+]1-c1ccccc1
InChIInChI=1S/C31H47NO2/c1-28-29(23-21-27-32(28)30-24-18-16-19-25-30)22-17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-26-31(33)34/h16,18-19,21,23-25,27H,2-15,17,20,22,26H2,1H3
InChIKeyTVHDWEYAYKBFRV-UHFFFAOYSA-N
MW465.72 g/mol
LogP7.20
Rot. Bonds20

About 19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate

19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate (PubChem CID 172817998) has the molecular formula C31H47NO2 and a molecular weight of 465.72 g/mol. Its IUPAC name is 19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate.

Molecular Properties

Compound Name19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate
PubChem CID172817998
Molecular FormulaC31H47NO2
Molecular Weight465.72 g/mol
Exact Mass465.36
IUPAC Name19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate
SMILESCc1c(CCCCCCCCCCCCCCCCCCC(=O)[O-])ccc[n+]1-c1ccccc1
InChIInChI=1S/C31H47NO2/c1-28-29(23-21-27-32(28)30-24-18-16-19-25-30)22-17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-26-31(33)34/h16,18-19,21,23-25,27H,2-15,17,20,22,26H2,1H3
InChIKeyTVHDWEYAYKBFRV-UHFFFAOYSA-N
XLogP7.20
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 57.20
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

15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate
CID 172746640
5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid
CID 69480690
11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid
CID 69477351
potassium 15-phenylpentadecanoate
CID 23717018
19-(1-methylpyridin-1-ium-2-yl)nonadecanoate
CID 172805806
16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
6-pyridin-2-ylhexanoate
CID 7109691
decanedioate;bis(tin(4+));benzoate
CID 160634216
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
decanoate;phenylmercury(1+)
CID 70457724
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
7-(2-methoxyphenyl)heptanoic acid
CID 59451681

Frequently Asked Questions

What is the IUPAC name of 19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate?
The IUPAC name of 19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate (CID 172817998) is 19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate.
What is the SMILES notation for 19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate?
The canonical SMILES for 19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate is Cc1c(CCCCCCCCCCCCCCCCCCC(=O)[O-])ccc[n+]1-c1ccccc1.
What is the InChIKey of 19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate?
The InChIKey is TVHDWEYAYKBFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO2/c1-28-29(23-21-27-32(28)30-24-18-16-19-25-30)22-17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-26-31(33)34/h16,18-19,21,23-25,27H,2-15,17,20,22,26H2,1H3.
What are the key properties of 19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate?
19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate has a molecular weight of 465.72 g/mol, XLogP of 7.20, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate is sourced from PubChem (CID 172817998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).