3-[[4-[5-(2-morpholin-4-ylethyl)quinolin-8-yl]phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

C32H27N5O4 — CID 25197084

About 3-[[4-[5-(2-morpholin-4-ylethyl)quinolin-8-yl]phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

3-[[4-[5-(2-morpholin-4-ylethyl)quinolin-8-yl]phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (PubChem CID 25197084) has the molecular formula C32H27N5O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is 3-[[4-[5-(2-morpholin-4-ylethyl)quinolin-8-yl]phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-(2-morpholin-4-ylethyl)quinolin-8-yl]phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
• PubChem CID: 25197084
• Molecular Formula: C32H27N5O4
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.21
• IUPAC Name: 3-[[4-[5-(2-morpholin-4-ylethyl)quinolin-8-yl]phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
• SMILES: O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2Cc1ccc(-c2ccc(CCN3CCOCC3)c3cccnc23)cc1
• InChI: InChI=1S/C32H27N5O4/c38-31-26-4-1-2-5-27(26)32(39)30-29(31)34-37(40)36(30)20-21-7-9-22(10-8-21)25-12-11-23(24-6-3-14-33-28(24)25)13-15-35-16-18-41-19-17-35/h1-12,14H,13,15-20H2
• InChIKey: LIWSOIWQKOEIDV-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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-[[4-[5-(2-morpholin-4-ylethyl)quinolin-8-yl]phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

The IUPAC name of 3-[[4-[5-(2-morpholin-4-ylethyl)quinolin-8-yl]phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (CID 25197084) is 3-[[4-[5-(2-morpholin-4-ylethyl)quinolin-8-yl]phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.

What is the SMILES notation for 3-[[4-[5-(2-morpholin-4-ylethyl)quinolin-8-yl]phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

The canonical SMILES for 3-[[4-[5-(2-morpholin-4-ylethyl)quinolin-8-yl]phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2Cc1ccc(-c2ccc(CCN3CCOCC3)c3cccnc23)cc1.

What is the InChIKey of 3-[[4-[5-(2-morpholin-4-ylethyl)quinolin-8-yl]phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

The InChIKey is LIWSOIWQKOEIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O4/c38-31-26-4-1-2-5-27(26)32(39)30-29(31)34-37(40)36(30)20-21-7-9-22(10-8-21)25-12-11-23(24-6-3-14-33-28(24)25)13-15-35-16-18-41-19-17-35/h1-12,14H,13,15-20H2.

What are the key properties of 3-[[4-[5-(2-morpholin-4-ylethyl)quinolin-8-yl]phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?

3-[[4-[5-(2-morpholin-4-ylethyl)quinolin-8-yl]phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione has a molecular weight of 545.60 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-(2-morpholin-4-ylethyl)quinolin-8-yl]phenyl]methyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is sourced from PubChem (CID 25197084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).