4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine

C18H18N7+ — CID 150286623

IUPAC4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine
SMILESCn1cncc1-c1cc[n+](Nc2cccc(-c3nncn3C)c2)cc1
InChIInChI=1S/C18H18N7/c1-23-12-19-11-17(23)14-6-8-25(9-7-14)22-16-5-3-4-15(10-16)18-21-20-13-24(18)2/h3-13,22H,1-2H3/q+1
InChIKeyGGSFFWNGNJEBIS-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.05
Rot. Bonds4

About 4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine

4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine (PubChem CID 150286623) has the molecular formula C18H18N7+ and a molecular weight of 332.39 g/mol. Its IUPAC name is 4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine.

Molecular Properties

Compound Name4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine
PubChem CID150286623
Molecular FormulaC18H18N7+
Molecular Weight332.39 g/mol
Exact Mass332.16
IUPAC Name4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine
SMILESCn1cncc1-c1cc[n+](Nc2cccc(-c3nncn3C)c2)cc1
InChIInChI=1S/C18H18N7/c1-23-12-19-11-17(23)14-6-8-25(9-7-14)22-16-5-3-4-15(10-16)18-21-20-13-24(18)2/h3-13,22H,1-2H3/q+1
InChIKeyGGSFFWNGNJEBIS-UHFFFAOYSA-N
XLogP2.05
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine?
The IUPAC name of 4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine (CID 150286623) is 4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine.
What is the SMILES notation for 4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine?
The canonical SMILES for 4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine is Cn1cncc1-c1cc[n+](Nc2cccc(-c3nncn3C)c2)cc1.
What is the InChIKey of 4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine?
The InChIKey is GGSFFWNGNJEBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N7/c1-23-12-19-11-17(23)14-6-8-25(9-7-14)22-16-5-3-4-15(10-16)18-21-20-13-24(18)2/h3-13,22H,1-2H3/q+1.
What are the key properties of 4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine?
4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine has a molecular weight of 332.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine is sourced from PubChem (CID 150286623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).