3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione

C29H29ClN3O2+ — CID 4306968

IUPAC3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C29H28ClN3O2/c30-25-27(29(35)33(28(25)34)17-16-22-10-4-1-5-11-22)32-20-18-31(19-21-32)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,26H,16-21H2/p+1
InChIKeyNROOFKWRPAUEJH-UHFFFAOYSA-O
MW487.02 g/mol
LogP3.04
Rot. Bonds7

About 3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione

3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione (PubChem CID 4306968) has the molecular formula C29H29ClN3O2+ and a molecular weight of 487.02 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione
PubChem CID4306968
Molecular FormulaC29H29ClN3O2+
Molecular Weight487.02 g/mol
Exact Mass486.19
IUPAC Name3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C29H28ClN3O2/c30-25-27(29(35)33(28(25)34)17-16-22-10-4-1-5-11-22)32-20-18-31(19-21-32)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,26H,16-21H2/p+1
InChIKeyNROOFKWRPAUEJH-UHFFFAOYSA-O
XLogP3.04
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.02
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione (CID 4306968) is 3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione is O=C1C(Cl)=C(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1CCc1ccccc1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione?
The InChIKey is NROOFKWRPAUEJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28ClN3O2/c30-25-27(29(35)33(28(25)34)17-16-22-10-4-1-5-11-22)32-20-18-31(19-21-32)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,26H,16-21H2/p+1.
What are the key properties of 3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione?
3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione has a molecular weight of 487.02 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 4306968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).