2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol

C20H23N4O+ — CID 6956791

IUPAC2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol
SMILESOCC[NH+]1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C20H22N4O/c25-15-14-23-10-12-24(13-11-23)20-18-9-5-4-8-17(18)19(21-22-20)16-6-2-1-3-7-16/h1-9,25H,10-15H2/p+1
InChIKeyIPGGBRDLOCZFCK-UHFFFAOYSA-O
MW335.43 g/mol
LogP0.99
Rot. Bonds4

About 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol

2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol (PubChem CID 6956791) has the molecular formula C20H23N4O+ and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol
PubChem CID6956791
Molecular FormulaC20H23N4O+
Molecular Weight335.43 g/mol
Exact Mass335.19
IUPAC Name2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol
SMILESOCC[NH+]1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C20H22N4O/c25-15-14-23-10-12-24(13-11-23)20-18-9-5-4-8-17(18)19(21-22-20)16-6-2-1-3-7-16/h1-9,25H,10-15H2/p+1
InChIKeyIPGGBRDLOCZFCK-UHFFFAOYSA-O
XLogP0.99
TPSA53.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol (CID 6956791) is 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol is OCC[NH+]1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol?
The InChIKey is IPGGBRDLOCZFCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O/c25-15-14-23-10-12-24(13-11-23)20-18-9-5-4-8-17(18)19(21-22-20)16-6-2-1-3-7-16/h1-9,25H,10-15H2/p+1.
What are the key properties of 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol?
2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol has a molecular weight of 335.43 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylphthalazin-1-yl)piperazin-1-ium-1-yl]ethanol is sourced from PubChem (CID 6956791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).