N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide

C13H17N4O+ — CID 39847983

IUPACN-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide
SMILESC[n+]1ccc(C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C13H16N4O/c1-16-8-3-12(4-9-16)13(18)15-5-2-7-17-10-6-14-11-17/h3-4,6,8-11H,2,5,7H2,1H3/p+1
InChIKeyAOWYXRYEHMSISA-UHFFFAOYSA-O
MW245.31 g/mol
LogP0.53
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide

N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide (PubChem CID 39847983) has the molecular formula C13H17N4O+ and a molecular weight of 245.31 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide
PubChem CID39847983
Molecular FormulaC13H17N4O+
Molecular Weight245.31 g/mol
Exact Mass245.14
IUPAC NameN-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide
SMILESC[n+]1ccc(C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C13H16N4O/c1-16-8-3-12(4-9-16)13(18)15-5-2-7-17-10-6-14-11-17/h3-4,6,8-11H,2,5,7H2,1H3/p+1
InChIKeyAOWYXRYEHMSISA-UHFFFAOYSA-O
XLogP0.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 50.53
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

4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 63212783
N-(3-imidazol-1-ylpropyl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 6493669
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
CID 118203012
N-(3-imidazol-1-ylpropyl)-4-[(E)-3-methylbut-1-enyl]benzamide
CID 59811383
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718
N-(3-imidazol-1-ylpropyl)-4-[(E)-pent-1-enyl]benzamide
CID 59864516
4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 60821775
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 2994069
3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53352599

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide (CID 39847983) is N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide is C[n+]1ccc(C(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide?
The InChIKey is AOWYXRYEHMSISA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N4O/c1-16-8-3-12(4-9-16)13(18)15-5-2-7-17-10-6-14-11-17/h3-4,6,8-11H,2,5,7H2,1H3/p+1.
What are the key properties of N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide?
N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide has a molecular weight of 245.31 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide is sourced from PubChem (CID 39847983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).