2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride

C27H47ClN2O3 — CID 175233638

IUPAC2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCc1cccc[n+]1CC(N)=O.[Cl-]
InChIInChI=1S/C27H46N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(31)32-23-21-25-19-17-18-22-29(25)24-26(28)30;/h17-19,22H,2-16,20-21,23-24H2,1H3,(H-,28,30);1H
InChIKeyQBAKCRNPJCJOOD-UHFFFAOYSA-N
MW483.14 g/mol
LogP2.81
Rot. Bonds21

About 2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride

2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride (PubChem CID 175233638) has the molecular formula C27H47ClN2O3 and a molecular weight of 483.14 g/mol. Its IUPAC name is 2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride.

Molecular Properties

Compound Name2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride
PubChem CID175233638
Molecular FormulaC27H47ClN2O3
Molecular Weight483.14 g/mol
Exact Mass482.33
IUPAC Name2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCc1cccc[n+]1CC(N)=O.[Cl-]
InChIInChI=1S/C27H46N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(31)32-23-21-25-19-17-18-22-29(25)24-26(28)30;/h17-19,22H,2-16,20-21,23-24H2,1H3,(H-,28,30);1H
InChIKeyQBAKCRNPJCJOOD-UHFFFAOYSA-N
XLogP2.81
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.14
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
decyl 5-phenylpentanoate
CID 91723581
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
5-phenylpentyl octanoate
CID 102283660
1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate
CID 91715987
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride?
The IUPAC name of 2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride (CID 175233638) is 2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride.
What is the SMILES notation for 2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride?
The canonical SMILES for 2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride is CCCCCCCCCCCCCCCCCC(=O)OCCc1cccc[n+]1CC(N)=O.[Cl-].
What is the InChIKey of 2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride?
The InChIKey is QBAKCRNPJCJOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(31)32-23-21-25-19-17-18-22-29(25)24-26(28)30;/h17-19,22H,2-16,20-21,23-24H2,1H3,(H-,28,30);1H.
What are the key properties of 2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride?
2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride has a molecular weight of 483.14 g/mol, XLogP of 2.81, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]ethyl octadecanoate chloride is sourced from PubChem (CID 175233638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).