N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride

C26H47ClN2O3 — CID 22186501

IUPACN-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCCCCCCCCCCCCCCCCCOOCCNC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C26H46N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-30-31-24-20-27-26(29)25-28-21-17-16-18-22-28;/h16-18,21-22H,2-15,19-20,23-25H2,1H3;1H
InChIKeyOSURYEWQWAFSSV-UHFFFAOYSA-N
MW471.13 g/mol
LogP2.91
Rot. Bonds22

About N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride

N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride (PubChem CID 22186501) has the molecular formula C26H47ClN2O3 and a molecular weight of 471.13 g/mol. Its IUPAC name is N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound NameN-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride
PubChem CID22186501
Molecular FormulaC26H47ClN2O3
Molecular Weight471.13 g/mol
Exact Mass470.33
IUPAC NameN-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCCCCCCCCCCCCCCCCCOOCCNC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C26H46N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-30-31-24-20-27-26(29)25-28-21-17-16-18-22-28;/h16-18,21-22H,2-15,19-20,23-25H2,1H3;1H
InChIKeyOSURYEWQWAFSSV-UHFFFAOYSA-N
XLogP2.91
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.13
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-octyl-2-pyridin-1-ium-1-ylacetamide chloride
CID 71712796
1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid
CID 58871716
N-[2-(2-heptoxyethoxy)ethyl]propanamide
CID 154643004
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(decanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylperoxy]acetic acid
CID 175751113
[(2R)-3-(methylamino)-2-(octadecoxymethyl)-3-oxopropyl] N-(2-pyridin-1-ium-1-ylethyl)carbamate chloride
CID 67882255
2-(2-hexoxyethoxy)ethylcarbamic acid
CID 90014207
N-(3-ethoxypropyl)-2-(4-phenylpyridin-1-ium-1-yl)acetamide
CID 20771800
N-(2-phenylethyl)-2-pyridin-1-ium-1-ylacetamide
CID 13133471
1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate
CID 100924938
2-(4-benzylpyridin-1-ium-1-yl)-N-(2-methoxyethyl)acetamide
CID 8859646
pyridin-1-ium-1-ylmethyl decanoate chloride
CID 20552773
methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride
CID 67882257

Frequently Asked Questions

What is the IUPAC name of N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The IUPAC name of N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride (CID 22186501) is N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The canonical SMILES for N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride is CCCCCCCCCCCCCCCCCOOCCNC(=O)C[n+]1ccccc1.[Cl-].
What is the InChIKey of N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride?
The InChIKey is OSURYEWQWAFSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-30-31-24-20-27-26(29)25-28-21-17-16-18-22-28;/h16-18,21-22H,2-15,19-20,23-25H2,1H3;1H.
What are the key properties of N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride?
N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride has a molecular weight of 471.13 g/mol, XLogP of 2.91, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 22186501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).