N-octyl-2-pyridin-1-ium-1-ylacetamide chloride

C15H25ClN2O — CID 71712796

IUPACN-octyl-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCCCCCCCCNC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C15H24N2O.ClH/c1-2-3-4-5-6-8-11-16-15(18)14-17-12-9-7-10-13-17;/h7,9-10,12-13H,2-6,8,11,14H2,1H3;1H
InChIKeyMCMGCSLVUMIJEL-UHFFFAOYSA-N
MW284.83 g/mol
LogP-0.55
Rot. Bonds9

About N-octyl-2-pyridin-1-ium-1-ylacetamide chloride

N-octyl-2-pyridin-1-ium-1-ylacetamide chloride (PubChem CID 71712796) has the molecular formula C15H25ClN2O and a molecular weight of 284.83 g/mol. Its IUPAC name is N-octyl-2-pyridin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound NameN-octyl-2-pyridin-1-ium-1-ylacetamide chloride
PubChem CID71712796
Molecular FormulaC15H25ClN2O
Molecular Weight284.83 g/mol
Exact Mass284.17
IUPAC NameN-octyl-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCCCCCCCCNC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C15H24N2O.ClH/c1-2-3-4-5-6-8-11-16-15(18)14-17-12-9-7-10-13-17;/h7,9-10,12-13H,2-6,8,11,14H2,1H3;1H
InChIKeyMCMGCSLVUMIJEL-UHFFFAOYSA-N
XLogP-0.55
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.83
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride
CID 22186501
1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid
CID 58871716
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-tetradecylpentanamide
CID 87172595
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522

Frequently Asked Questions

What is the IUPAC name of N-octyl-2-pyridin-1-ium-1-ylacetamide chloride?
The IUPAC name of N-octyl-2-pyridin-1-ium-1-ylacetamide chloride (CID 71712796) is N-octyl-2-pyridin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for N-octyl-2-pyridin-1-ium-1-ylacetamide chloride?
The canonical SMILES for N-octyl-2-pyridin-1-ium-1-ylacetamide chloride is CCCCCCCCNC(=O)C[n+]1ccccc1.[Cl-].
What is the InChIKey of N-octyl-2-pyridin-1-ium-1-ylacetamide chloride?
The InChIKey is MCMGCSLVUMIJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O.ClH/c1-2-3-4-5-6-8-11-16-15(18)14-17-12-9-7-10-13-17;/h7,9-10,12-13H,2-6,8,11,14H2,1H3;1H.
What are the key properties of N-octyl-2-pyridin-1-ium-1-ylacetamide chloride?
N-octyl-2-pyridin-1-ium-1-ylacetamide chloride has a molecular weight of 284.83 g/mol, XLogP of -0.55, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-2-pyridin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 71712796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).