3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C23H31IN2O2S — CID 153457838

About 3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 153457838) has the molecular formula C23H31IN2O2S and a molecular weight of 526.48 g/mol. Its IUPAC name is 3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

• Compound Name: 3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
• PubChem CID: 153457838
• Molecular Formula: C23H31IN2O2S
• Molecular Weight: 526.48 g/mol
• Exact Mass: 526.12
• IUPAC Name: 3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
• SMILES: CCCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(I)ccc21
• InChI: InChI=1S/C23H31IN2O2S/c1-3-4-5-6-7-8-11-16-25-23-19-12-9-10-13-21(19)26(2)29(27,28)22-17-18(24)14-15-20(22)23/h9-10,12-15,17,23,25H,3-8,11,16H2,1-2H3
• InChIKey: IWOYABNULIEKGP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.48
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The IUPAC name of 3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 153457838) is 3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

What is the SMILES notation for 3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The canonical SMILES for 3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is CCCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(I)ccc21.

What is the InChIKey of 3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The InChIKey is IWOYABNULIEKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31IN2O2S/c1-3-4-5-6-7-8-11-16-25-23-19-12-9-10-13-21(19)26(2)29(27,28)22-17-18(24)14-15-20(22)23/h9-10,12-15,17,23,25H,3-8,11,16H2,1-2H3.

What are the key properties of 3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 526.48 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 153457838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).