2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium

C14H13N5 — CID 10956006

IUPAC2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1-c1nnn[n-]1
InChIInChI=1S/C14H13N5/c1-10-8-13(12-6-4-3-5-7-12)9-11(2)19(10)14-15-17-18-16-14/h3-9H,1-2H3
InChIKeyMXCIAMYGWLWKLJ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.39
Rot. Bonds2

About 2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium

2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (PubChem CID 10956006) has the molecular formula C14H13N5 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.

Molecular Properties

Compound Name2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
PubChem CID10956006
Molecular FormulaC14H13N5
Molecular Weight251.29 g/mol
Exact Mass251.12
IUPAC Name2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1-c1nnn[n-]1
InChIInChI=1S/C14H13N5/c1-10-8-13(12-6-4-3-5-7-12)9-11(2)19(10)14-15-17-18-16-14/h3-9H,1-2H3
InChIKeyMXCIAMYGWLWKLJ-UHFFFAOYSA-N
XLogP1.39
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The IUPAC name of 2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (CID 10956006) is 2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.
What is the SMILES notation for 2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The canonical SMILES for 2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is Cc1cc(-c2ccccc2)cc(C)[n+]1-c1nnn[n-]1.
What is the InChIKey of 2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The InChIKey is MXCIAMYGWLWKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5/c1-10-8-13(12-6-4-3-5-7-12)9-11(2)19(10)14-15-17-18-16-14/h3-9H,1-2H3.
What are the key properties of 2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium has a molecular weight of 251.29 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-phenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is sourced from PubChem (CID 10956006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).