carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C84H110N8O12S4 — CID 165015537

About carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 165015537) has the molecular formula C84H110N8O12S4 and a molecular weight of 1552.12 g/mol. Its IUPAC name is carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

• Compound Name: carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
• PubChem CID: 165015537
• Molecular Formula: C84H110N8O12S4
• Molecular Weight: 1552.12 g/mol
• Exact Mass: 1550.71
• IUPAC Name: carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
• SMILES: CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCO.O=C=O
• InChI: InChI=1S/C23H32N2O2S.C22H30N2O2S.2C19H24N2O3S.CO2/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;1-4-5-6-7-10-15-23-22-18-11-8-9-12-20(18)24(3)27(25,26)21-16-17(2)13-14-19(21)22;1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3;1-14-9-10-16-18(13-14)25(23,24)21(2)17-8-4-3-7-15(17)19(16)20-11-5-6-12-22;2-1-3/h9-10,12-15,17,23-24H,4-8,11,16H2,1-3H3;8-9,11-14,16,22-23H,4-7,10,15H2,1-3H3;4-5,7-10,13,19-20H,6,11-12H2,1-3H3;3-4,7-10,13,19-20,22H,5-6,11-12H2,1-2H3
• InChIKey: KIXGSWPUUHJXBP-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 261.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.12
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The IUPAC name of carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 165015537) is carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

What is the SMILES notation for carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The canonical SMILES for carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCO.O=C=O.

What is the InChIKey of carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The InChIKey is KIXGSWPUUHJXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S.C22H30N2O2S.2C19H24N2O3S.CO2/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;1-4-5-6-7-10-15-23-22-18-11-8-9-12-20(18)24(3)27(25,26)21-16-17(2)13-14-19(21)22;1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3;1-14-9-10-16-18(13-14)25(23,24)21(2)17-8-4-3-7-15(17)19(16)20-11-5-6-12-22;2-1-3/h9-10,12-15,17,23-24H,4-8,11,16H2,1-3H3;8-9,11-14,16,22-23H,4-7,10,15H2,1-3H3;4-5,7-10,13,19-20H,6,11-12H2,1-3H3;3-4,7-10,13,19-20,22H,5-6,11-12H2,1-2H3;.

What are the key properties of carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 1552.12 g/mol, XLogP of 14.81, 25 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 165015537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).