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

C22H21N5 — CID 11078771

IUPAC2-butyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nnn[n-]1
InChIInChI=1S/C22H21N5/c1-2-3-14-20-15-19(17-10-6-4-7-11-17)16-21(18-12-8-5-9-13-18)27(20)22-23-25-26-24-22/h4-13,15-16H,2-3,14H2,1H3
InChIKeyNIGQDTMZZNOKFG-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.78
Rot. Bonds6

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

2-butyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (PubChem CID 11078771) has the molecular formula C22H21N5 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-butyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.

Molecular Properties

Compound Name2-butyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
PubChem CID11078771
Molecular FormulaC22H21N5
Molecular Weight355.44 g/mol
Exact Mass355.18
IUPAC Name2-butyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nnn[n-]1
InChIInChI=1S/C22H21N5/c1-2-3-14-20-15-19(17-10-6-4-7-11-17)16-21(18-12-8-5-9-13-18)27(20)22-23-25-26-24-22/h4-13,15-16H,2-3,14H2,1H3
InChIKeyNIGQDTMZZNOKFG-UHFFFAOYSA-N
XLogP3.78
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.78
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-butyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The IUPAC name of 2-butyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (CID 11078771) is 2-butyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.
What is the SMILES notation for 2-butyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The canonical SMILES for 2-butyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nnn[n-]1.
What is the InChIKey of 2-butyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The InChIKey is NIGQDTMZZNOKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5/c1-2-3-14-20-15-19(17-10-6-4-7-11-17)16-21(18-12-8-5-9-13-18)27(20)22-23-25-26-24-22/h4-13,15-16H,2-3,14H2,1H3.
What are the key properties of 2-butyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
2-butyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium has a molecular weight of 355.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,6-diphenyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is sourced from PubChem (CID 11078771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).