6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C23H32N2O2S — CID 130287279

About 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 130287279) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

• Compound Name: 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
• PubChem CID: 130287279
• Molecular Formula: C23H32N2O2S
• Molecular Weight: 400.59 g/mol
• Exact Mass: 400.22
• IUPAC Name: 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
• SMILES: CCCCCCCCNC1c2ccccc2S(=O)(=O)N(C)c2c(C)cccc21
• InChI: InChI=1S/C23H32N2O2S/c1-4-5-6-7-8-11-17-24-22-19-14-9-10-16-21(19)28(26,27)25(3)23-18(2)13-12-15-20(22)23/h9-10,12-16,22,24H,4-8,11,17H2,1-3H3
• InChIKey: ZQEPUJWLMHBHOO-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.59
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The IUPAC name of 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 130287279) is 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

What is the SMILES notation for 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The canonical SMILES for 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is CCCCCCCCNC1c2ccccc2S(=O)(=O)N(C)c2c(C)cccc21.

What is the InChIKey of 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The InChIKey is ZQEPUJWLMHBHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-4-5-6-7-8-11-17-24-22-19-14-9-10-16-21(19)28(26,27)25(3)23-18(2)13-12-15-20(22)23/h9-10,12-16,22,24H,4-8,11,17H2,1-3H3.

What are the key properties of 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 400.59 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 130287279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).