tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride

C86H111ClN8O15S4 — CID 161252272

About tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride

tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride (PubChem CID 161252272) has the molecular formula C86H111ClN8O15S4 and a molecular weight of 1660.60 g/mol. Its IUPAC name is tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride.

Molecular Properties

• Compound Name: tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride
• PubChem CID: 161252272
• Molecular Formula: C86H111ClN8O15S4
• Molecular Weight: 1660.60 g/mol
• Exact Mass: 1658.67
• IUPAC Name: tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride
• SMILES: CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCCCCC[NH2+]C1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCO.O=C=O.O=C=O.O=C=O.[Cl-]
• InChI: InChI=1S/C23H32N2O2S.2C21H28N2O2S.C18H22N2O3S.3CO2.ClH/c1-4-5-6-7-8-11-16-24-23-19-12-9-10-13-21(19)25(3)28(26,27)22-17-18(2)14-15-20(22)23;2*1-4-5-6-9-14-22-21-17-10-7-8-11-19(17)23(3)26(24,25)20-15-16(2)12-13-18(20)21;1-13-8-9-15-17(12-13)24(22,23)20(2)16-7-4-3-6-14(16)18(15)19-10-5-11-21;3*2-1-3;/h9-10,12-15,17,23-24H,4-8,11,16H2,1-3H3;2*7-8,10-13,15,21-22H,4-6,9,14H2,1-3H3;3-4,6-9,12,18-19,21H,5,10-11H2,1-2H3;;;;1H
• InChIKey: SMJNNDDYWGTVEF-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 324.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1660.60
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride?

The IUPAC name of tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride (CID 161252272) is tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride.

What is the SMILES notation for tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride?

The canonical SMILES for tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride is CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCCCCC[NH2+]C1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCO.O=C=O.O=C=O.O=C=O.[Cl-].

What is the InChIKey of tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride?

The InChIKey is SMJNNDDYWGTVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S.2C21H28N2O2S.C18H22N2O3S.3CO2.ClH/c1-4-5-6-7-8-11-16-24-23-19-12-9-10-13-21(19)25(3)28(26,27)22-17-18(2)14-15-20(22)23;2*1-4-5-6-9-14-22-21-17-10-7-8-11-19(17)23(3)26(24,25)20-15-16(2)12-13-18(20)21;1-13-8-9-15-17(12-13)24(22,23)20(2)16-7-4-3-6-14(16)18(15)19-10-5-11-21;3*2-1-3;/h9-10,12-15,17,23-24H,4-8,11,16H2,1-3H3;2*7-8,10-13,15,21-22H,4-6,9,14H2,1-3H3;3-4,6-9,12,18-19,21H,5,10-11H2,1-2H3;;;;1H.

What are the key properties of tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride?

tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride has a molecular weight of 1660.60 g/mol, XLogP of 10.38, 24 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride is sourced from PubChem (CID 161252272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).