3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

C36H33N5O3 — CID 130328503

About 3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (PubChem CID 130328503) has the molecular formula C36H33N5O3 and a molecular weight of 583.69 g/mol. Its IUPAC name is 3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.

Molecular Properties

• Compound Name: 3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
• PubChem CID: 130328503
• Molecular Formula: C36H33N5O3
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.26
• IUPAC Name: 3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
• SMILES: Cc1ccc(-c2ccccc2CN2CCN(c3ccc(CCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)cc3)CC2)cc1
• InChI: InChI=1S/C36H33N5O3/c1-25-10-14-27(15-11-25)30-7-3-2-6-28(30)24-38-20-22-39(23-21-38)29-16-12-26(13-17-29)18-19-40-34-33(37-41(40)44)35(42)31-8-4-5-9-32(31)36(34)43/h2-17H,18-24H2,1H3
• InChIKey: KLJBDDKVOQMNCA-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

The IUPAC name of 3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (CID 130328503) is 3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.

What is the SMILES notation for 3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

The canonical SMILES for 3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is Cc1ccc(-c2ccccc2CN2CCN(c3ccc(CCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)cc3)CC2)cc1.

What is the InChIKey of 3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

The InChIKey is KLJBDDKVOQMNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O3/c1-25-10-14-27(15-11-25)30-7-3-2-6-28(30)24-38-20-22-39(23-21-38)29-16-12-26(13-17-29)18-19-40-34-33(37-41(40)44)35(42)31-8-4-5-9-32(31)36(34)43/h2-17H,18-24H2,1H3.

What are the key properties of 3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione has a molecular weight of 583.69 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is sourced from PubChem (CID 130328503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).