N-(8-carboxyoctyl)-N-ethyl-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine oxide

C25H33IN2O5S — CID 142431699

About N-(8-carboxyoctyl)-N-ethyl-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine oxide

N-(8-carboxyoctyl)-N-ethyl-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine oxide (PubChem CID 142431699) has the molecular formula C25H33IN2O5S and a molecular weight of 600.52 g/mol. Its IUPAC name is N-(8-carboxyoctyl)-N-ethyl-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine oxide.

Molecular Properties

• Compound Name: N-(8-carboxyoctyl)-N-ethyl-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine oxide
• PubChem CID: 142431699
• Molecular Formula: C25H33IN2O5S
• Molecular Weight: 600.52 g/mol
• Exact Mass: 600.12
• IUPAC Name: N-(8-carboxyoctyl)-N-ethyl-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine oxide
• SMILES: CC[N+]([O-])(CCCCCCCCC(=O)O)C1c2ccccc2N(C)S(=O)(=O)c2cc(I)ccc21
• InChI: InChI=1S/C25H33IN2O5S/c1-3-28(31,17-11-7-5-4-6-8-14-24(29)30)25-20-12-9-10-13-22(20)27(2)34(32,33)23-18-19(26)15-16-21(23)25/h9-10,12-13,15-16,18,25H,3-8,11,14,17H2,1-2H3,(H,29,30)
• InChIKey: FSRZIFSVRAHCMS-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.52
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(8-carboxyoctyl)-N-ethyl-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine oxide?

The IUPAC name of N-(8-carboxyoctyl)-N-ethyl-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine oxide (CID 142431699) is N-(8-carboxyoctyl)-N-ethyl-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine oxide.

What is the SMILES notation for N-(8-carboxyoctyl)-N-ethyl-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine oxide?

The canonical SMILES for N-(8-carboxyoctyl)-N-ethyl-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine oxide is CC[N+]([O-])(CCCCCCCCC(=O)O)C1c2ccccc2N(C)S(=O)(=O)c2cc(I)ccc21.

What is the InChIKey of N-(8-carboxyoctyl)-N-ethyl-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine oxide?

The InChIKey is FSRZIFSVRAHCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33IN2O5S/c1-3-28(31,17-11-7-5-4-6-8-14-24(29)30)25-20-12-9-10-13-22(20)27(2)34(32,33)23-18-19(26)15-16-21(23)25/h9-10,12-13,15-16,18,25H,3-8,11,14,17H2,1-2H3,(H,29,30).

What are the key properties of N-(8-carboxyoctyl)-N-ethyl-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine oxide?

N-(8-carboxyoctyl)-N-ethyl-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine oxide has a molecular weight of 600.52 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(8-carboxyoctyl)-N-ethyl-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine oxide is sourced from PubChem (CID 142431699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).