N-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide

C13H18N3O+ — CID 146021718

IUPACN-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide
SMILESO=C(C[n+]1ccccc1)NN=C1CCCCC1
InChIInChI=1S/C13H17N3O/c17-13(11-16-9-5-2-6-10-16)15-14-12-7-3-1-4-8-12/h2,5-6,9-10H,1,3-4,7-8,11H2/p+1
InChIKeyOEMCTCXORVDTRT-UHFFFAOYSA-O
MW232.31 g/mol
LogP1.41
Rot. Bonds3

About N-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide

N-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide (PubChem CID 146021718) has the molecular formula C13H18N3O+ and a molecular weight of 232.31 g/mol. Its IUPAC name is N-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide
PubChem CID146021718
Molecular FormulaC13H18N3O+
Molecular Weight232.31 g/mol
Exact Mass232.14
IUPAC NameN-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide
SMILESO=C(C[n+]1ccccc1)NN=C1CCCCC1
InChIInChI=1S/C13H17N3O/c17-13(11-16-9-5-2-6-10-16)15-14-12-7-3-1-4-8-12/h2,5-6,9-10H,1,3-4,7-8,11H2/p+1
InChIKeyOEMCTCXORVDTRT-UHFFFAOYSA-O
XLogP1.41
TPSA45.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide (CID 146021718) is N-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide is O=C(C[n+]1ccccc1)NN=C1CCCCC1.
What is the InChIKey of N-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is OEMCTCXORVDTRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3O/c17-13(11-16-9-5-2-6-10-16)15-14-12-7-3-1-4-8-12/h2,5-6,9-10H,1,3-4,7-8,11H2/p+1.
What are the key properties of N-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide?
N-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 232.31 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylideneamino)-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 146021718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).