[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide

C20H23ClIN3O4 — CID 110168866

About [2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide

[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide (PubChem CID 110168866) has the molecular formula C20H23ClIN3O4 and a molecular weight of 531.78 g/mol. Its IUPAC name is [2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide.

Molecular Properties

• Compound Name: [2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide
• PubChem CID: 110168866
• Molecular Formula: C20H23ClIN3O4
• Molecular Weight: 531.78 g/mol
• Exact Mass: 531.04
• IUPAC Name: [2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide
• SMILES: C[N+](CCO)(CCO)CC(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21.[I-]
• InChI: InChI=1S/C20H22ClN3O4.HI/c1-24(8-10-25,9-11-26)13-19(27)23-17-5-3-2-4-15(17)20(28)22-16-12-14(21)6-7-18(16)23;/h2-7,12,25-26H,8-11,13H2,1H3;1H
• InChIKey: XPGFEMDDTCAGKF-UHFFFAOYSA-N
• XLogP: -0.99
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.78
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide?

The IUPAC name of [2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide (CID 110168866) is [2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide.

What is the SMILES notation for [2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide?

The canonical SMILES for [2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide is C[N+](CCO)(CCO)CC(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21.[I-].

What is the InChIKey of [2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide?

The InChIKey is XPGFEMDDTCAGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4.HI/c1-24(8-10-25,9-11-26)13-19(27)23-17-5-3-2-4-15(17)20(28)22-16-12-14(21)6-7-18(16)23;/h2-7,12,25-26H,8-11,13H2,1H3;1H.

What are the key properties of [2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide?

[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide has a molecular weight of 531.78 g/mol, XLogP of -0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide is sourced from PubChem (CID 110168866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).