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

C18H21N5 — CID 10990455

IUPAC4-phenyl-2,6-dipropyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCCCc1cc(-c2ccccc2)cc(CCC)[n+]1-c1nnn[n-]1
InChIInChI=1S/C18H21N5/c1-3-8-16-12-15(14-10-6-5-7-11-14)13-17(9-4-2)23(16)18-19-21-22-20-18/h5-7,10-13H,3-4,8-9H2,1-2H3
InChIKeyPKVCTFXQQHMKQB-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.68
Rot. Bonds6

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

4-phenyl-2,6-dipropyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (PubChem CID 10990455) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-phenyl-2,6-dipropyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-phenyl-2,6-dipropyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
PubChem CID10990455
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name4-phenyl-2,6-dipropyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium
SMILESCCCc1cc(-c2ccccc2)cc(CCC)[n+]1-c1nnn[n-]1
InChIInChI=1S/C18H21N5/c1-3-8-16-12-15(14-10-6-5-7-11-14)13-17(9-4-2)23(16)18-19-21-22-20-18/h5-7,10-13H,3-4,8-9H2,1-2H3
InChIKeyPKVCTFXQQHMKQB-UHFFFAOYSA-N
XLogP2.68
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.68
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 4-phenyl-2,6-dipropyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The IUPAC name of 4-phenyl-2,6-dipropyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium (CID 10990455) is 4-phenyl-2,6-dipropyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium.
What is the SMILES notation for 4-phenyl-2,6-dipropyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The canonical SMILES for 4-phenyl-2,6-dipropyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is CCCc1cc(-c2ccccc2)cc(CCC)[n+]1-c1nnn[n-]1.
What is the InChIKey of 4-phenyl-2,6-dipropyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
The InChIKey is PKVCTFXQQHMKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-3-8-16-12-15(14-10-6-5-7-11-14)13-17(9-4-2)23(16)18-19-21-22-20-18/h5-7,10-13H,3-4,8-9H2,1-2H3.
What are the key properties of 4-phenyl-2,6-dipropyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium?
4-phenyl-2,6-dipropyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium has a molecular weight of 307.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,6-dipropyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium is sourced from PubChem (CID 10990455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).