15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate

C27H39NO2 — CID 172746640

IUPAC15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate
SMILESCc1c(CCCCCCCCCCCCCCC(=O)[O-])ccc[n+]1-c1ccccc1
InChIInChI=1S/C27H39NO2/c1-24-25(19-17-23-28(24)26-20-14-12-15-21-26)18-13-10-8-6-4-2-3-5-7-9-11-16-22-27(29)30/h12,14-15,17,19-21,23H,2-11,13,16,18,22H2,1H3
InChIKeyJUTOSCXZEFJZFT-UHFFFAOYSA-N
MW409.61 g/mol
LogP5.64
Rot. Bonds16

About 15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate

15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate (PubChem CID 172746640) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is 15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate.

Molecular Properties

Compound Name15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate
PubChem CID172746640
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate
SMILESCc1c(CCCCCCCCCCCCCCC(=O)[O-])ccc[n+]1-c1ccccc1
InChIInChI=1S/C27H39NO2/c1-24-25(19-17-23-28(24)26-20-14-12-15-21-26)18-13-10-8-6-4-2-3-5-7-9-11-16-22-27(29)30/h12,14-15,17,19-21,23H,2-11,13,16,18,22H2,1H3
InChIKeyJUTOSCXZEFJZFT-UHFFFAOYSA-N
XLogP5.64
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 55.64
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

19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate
CID 172817998
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
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
decanoate;phenylmercury(1+)
CID 70457724
7-(2-methoxyphenyl)heptanoic acid
CID 59451681

Frequently Asked Questions

What is the IUPAC name of 15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate?
The IUPAC name of 15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate (CID 172746640) is 15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate.
What is the SMILES notation for 15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate?
The canonical SMILES for 15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate is Cc1c(CCCCCCCCCCCCCCC(=O)[O-])ccc[n+]1-c1ccccc1.
What is the InChIKey of 15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate?
The InChIKey is JUTOSCXZEFJZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2/c1-24-25(19-17-23-28(24)26-20-14-12-15-21-26)18-13-10-8-6-4-2-3-5-7-9-11-16-22-27(29)30/h12,14-15,17,19-21,23H,2-11,13,16,18,22H2,1H3.
What are the key properties of 15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate?
15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate has a molecular weight of 409.61 g/mol, XLogP of 5.64, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate is sourced from PubChem (CID 172746640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).