4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride

C17H18ClN3O — CID 18528193

IUPAC4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride
SMILESCCc1nn(CCc2cccc[nH+]2)c(=O)c2ccccc12.[Cl-]
InChIInChI=1S/C17H17N3O.ClH/c1-2-16-14-8-3-4-9-15(14)17(21)20(19-16)12-10-13-7-5-6-11-18-13;/h3-9,11H,2,10,12H2,1H3;1H
InChIKeyILCXFKBOTAPRKM-UHFFFAOYSA-N
MW315.80 g/mol
LogP-0.98
Rot. Bonds4

About 4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride

4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride (PubChem CID 18528193) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride.

Molecular Properties

Compound Name4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride
PubChem CID18528193
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride
SMILESCCc1nn(CCc2cccc[nH+]2)c(=O)c2ccccc12.[Cl-]
InChIInChI=1S/C17H17N3O.ClH/c1-2-16-14-8-3-4-9-15(14)17(21)20(19-16)12-10-13-7-5-6-11-18-13;/h3-9,11H,2,10,12H2,1H3;1H
InChIKeyILCXFKBOTAPRKM-UHFFFAOYSA-N
XLogP-0.98
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride?
The IUPAC name of 4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride (CID 18528193) is 4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride.
What is the SMILES notation for 4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride?
The canonical SMILES for 4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride is CCc1nn(CCc2cccc[nH+]2)c(=O)c2ccccc12.[Cl-].
What is the InChIKey of 4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride?
The InChIKey is ILCXFKBOTAPRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O.ClH/c1-2-16-14-8-3-4-9-15(14)17(21)20(19-16)12-10-13-7-5-6-11-18-13;/h3-9,11H,2,10,12H2,1H3;1H.
What are the key properties of 4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride?
4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride has a molecular weight of 315.80 g/mol, XLogP of -0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-pyridin-1-ium-2-ylethyl)phthalazin-1-one chloride is sourced from PubChem (CID 18528193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).