tris(carbon dioxide);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride

C106H137ClN10O19S5 — CID 165013941

About tris(carbon dioxide);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride

tris(carbon dioxide);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride (PubChem CID 165013941) has the molecular formula C106H137ClN10O19S5 and a molecular weight of 2051.10 g/mol. Its IUPAC name is tris(carbon dioxide);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride.

Molecular Properties

• Compound Name: tris(carbon dioxide);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride
• PubChem CID: 165013941
• Molecular Formula: C106H137ClN10O19S5
• Molecular Weight: 2051.10 g/mol
• Exact Mass: 2048.84
• IUPAC Name: tris(carbon dioxide);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride
• SMILES: CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccccc21.CCCCCC[NH2+]C1c2ccccc2N(C)S(=O)(=O)c2ccccc21.CCOCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCOc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCOC.O=C=O.O=C=O.O=C=O.[Cl-]
• InChI: InChI=1S/C23H32N2O2S.C20H26N2O4S.C20H26N2O3S.2C20H26N2O2S.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;1-4-26-15-10-11-17-19(14-15)27(23,24)22(2)18-9-6-5-8-16(18)20(17)21-12-7-13-25-3;1-4-25-13-7-12-21-20-16-8-5-6-9-18(16)22(3)26(23,24)19-14-15(2)10-11-17(19)20;2*1-3-4-5-10-15-21-20-16-11-6-8-13-18(16)22(2)25(23,24)19-14-9-7-12-17(19)20;3*2-1-3;/h9-10,12-15,17,23-24H,4-8,11,16H2,1-3H3;5-6,8-11,14,20-21H,4,7,12-13H2,1-3H3;5-6,8-11,14,20-21H,4,7,12-13H2,1-3H3;2*6-9,11-14,20-21H,3-5,10,15H2,1-2H3;;;;1H
• InChIKey: CURKJWLCZKDNOD-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 381.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.10
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

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);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride?

The IUPAC name of tris(carbon dioxide);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride (CID 165013941) is tris(carbon dioxide);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride.

What is the SMILES notation for tris(carbon dioxide);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride?

The canonical SMILES for tris(carbon dioxide);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride is CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccccc21.CCCCCC[NH2+]C1c2ccccc2N(C)S(=O)(=O)c2ccccc21.CCOCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCOc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCOC.O=C=O.O=C=O.O=C=O.[Cl-].

What is the InChIKey of tris(carbon dioxide);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride?

The InChIKey is CURKJWLCZKDNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S.C20H26N2O4S.C20H26N2O3S.2C20H26N2O2S.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;1-4-26-15-10-11-17-19(14-15)27(23,24)22(2)18-9-6-5-8-16(18)20(17)21-12-7-13-25-3;1-4-25-13-7-12-21-20-16-8-5-6-9-18(16)22(3)26(23,24)19-14-15(2)10-11-17(19)20;2*1-3-4-5-10-15-21-20-16-11-6-8-13-18(16)22(2)25(23,24)19-14-9-7-12-17(19)20;3*2-1-3;/h9-10,12-15,17,23-24H,4-8,11,16H2,1-3H3;5-6,8-11,14,20-21H,4,7,12-13H2,1-3H3;5-6,8-11,14,20-21H,4,7,12-13H2,1-3H3;2*6-9,11-14,20-21H,3-5,10,15H2,1-2H3;;;;1H.

What are the key properties of tris(carbon dioxide);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride?

tris(carbon dioxide);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride has a molecular weight of 2051.10 g/mol, XLogP of 13.75, 33 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tris(carbon dioxide);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride is sourced from PubChem (CID 165013941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).