pyridin-2-yl hexadecanoate;hydrochloride

C21H36ClNO2 — CID 70209736

IUPACpyridin-2-yl hexadecanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccccn1.Cl
InChIInChI=1S/C21H35NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(23)24-20-17-15-16-19-22-20;/h15-17,19H,2-14,18H2,1H3;1H
InChIKeyPBWWPLIVCSEOKO-UHFFFAOYSA-N
MW369.98 g/mol
LogP6.89
Rot. Bonds15

About pyridin-2-yl hexadecanoate;hydrochloride

pyridin-2-yl hexadecanoate;hydrochloride (PubChem CID 70209736) has the molecular formula C21H36ClNO2 and a molecular weight of 369.98 g/mol. Its IUPAC name is pyridin-2-yl hexadecanoate;hydrochloride.

Molecular Properties

Compound Namepyridin-2-yl hexadecanoate;hydrochloride
PubChem CID70209736
Molecular FormulaC21H36ClNO2
Molecular Weight369.98 g/mol
Exact Mass369.24
IUPAC Namepyridin-2-yl hexadecanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccccn1.Cl
InChIInChI=1S/C21H35NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(23)24-20-17-15-16-19-22-20;/h15-17,19H,2-14,18H2,1H3;1H
InChIKeyPBWWPLIVCSEOKO-UHFFFAOYSA-N
XLogP6.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.98
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pyridin-2-yl pentaneperoxoate
CID 142775207
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-decanoyloxy-1,2-dipyridin-2-ylethenyl) decanoate
CID 54192954
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
2-butoxypyridine;carbonic acid
CID 159061563
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
(2-pentanoyloxyphenyl) hexanoate
CID 90024108

Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl hexadecanoate;hydrochloride?
The IUPAC name of pyridin-2-yl hexadecanoate;hydrochloride (CID 70209736) is pyridin-2-yl hexadecanoate;hydrochloride.
What is the SMILES notation for pyridin-2-yl hexadecanoate;hydrochloride?
The canonical SMILES for pyridin-2-yl hexadecanoate;hydrochloride is CCCCCCCCCCCCCCCC(=O)Oc1ccccn1.Cl.
What is the InChIKey of pyridin-2-yl hexadecanoate;hydrochloride?
The InChIKey is PBWWPLIVCSEOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(23)24-20-17-15-16-19-22-20;/h15-17,19H,2-14,18H2,1H3;1H.
What are the key properties of pyridin-2-yl hexadecanoate;hydrochloride?
pyridin-2-yl hexadecanoate;hydrochloride has a molecular weight of 369.98 g/mol, XLogP of 6.89, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl hexadecanoate;hydrochloride is sourced from PubChem (CID 70209736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).