bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate

C72H100N6O8S3 — CID 161482490

About bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate

bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate (PubChem CID 161482490) has the molecular formula C72H100N6O8S3 and a molecular weight of 1273.83 g/mol. Its IUPAC name is bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate.

Molecular Properties

• Compound Name: bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate
• PubChem CID: 161482490
• Molecular Formula: C72H100N6O8S3
• Molecular Weight: 1273.83 g/mol
• Exact Mass: 1272.68
• IUPAC Name: bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate
• SMILES: CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCOC(=O)CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21
• InChI: InChI=1S/C26H36N2O4S.2C23H32N2O2S/c1-4-32-25(29)15-9-7-5-6-8-12-18-27-26-21-13-10-11-14-23(21)28(3)33(30,31)24-19-20(2)16-17-22(24)26;2*1-4-5-6-7-8-11-16-24-23-19-12-9-10-13-21(19)25(3)28(26,27)22-17-18(2)14-15-20(22)23/h10-11,13-14,16-17,19,26-27H,4-9,12,15,18H2,1-3H3;2*9-10,12-15,17,23-24H,4-8,11,16H2,1-3H3
• InChIKey: WENYSPNQDFALKS-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.83
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate?

The IUPAC name of bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate (CID 161482490) is bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate.

What is the SMILES notation for bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate?

The canonical SMILES for bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate is CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCOC(=O)CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.

What is the InChIKey of bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate?

The InChIKey is WENYSPNQDFALKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4S.2C23H32N2O2S/c1-4-32-25(29)15-9-7-5-6-8-12-18-27-26-21-13-10-11-14-23(21)28(3)33(30,31)24-19-20(2)16-17-22(24)26;2*1-4-5-6-7-8-11-16-24-23-19-12-9-10-13-21(19)25(3)28(26,27)22-17-18(2)14-15-20(22)23/h10-11,13-14,16-17,19,26-27H,4-9,12,15,18H2,1-3H3;2*9-10,12-15,17,23-24H,4-8,11,16H2,1-3H3.

What are the key properties of bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate?

bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate has a molecular weight of 1273.83 g/mol, XLogP of 15.45, 27 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate is sourced from PubChem (CID 161482490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).