carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C101H128Cl2N10O16S5 — CID 165003264

About carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 165003264) has the molecular formula C101H128Cl2N10O16S5 and a molecular weight of 1969.43 g/mol. Its IUPAC name is carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

• Compound Name: carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
• PubChem CID: 165003264
• Molecular Formula: C101H128Cl2N10O16S5
• Molecular Weight: 1969.43 g/mol
• Exact Mass: 1966.75
• IUPAC Name: carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
• SMILES: CCCCCCCCNC1c2ccc(Cl)cc2N(C)S(=O)(=O)c2ccccc21.CCOCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COC(C)CCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCC(C)CNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccc(Cl)cc2N(C)S(=O)(=O)c2ccccc21.O=C=O
• InChI: InChI=1S/C22H29ClN2O2S.3C20H26N2O3S.C18H21ClN2O3S.CO2/c1-3-4-5-6-7-10-15-24-22-18-14-13-17(23)16-20(18)25(2)28(26,27)21-12-9-8-11-19(21)22;1-14-9-10-17-19(11-14)26(23,24)22(3)18-8-6-5-7-16(18)20(17)21-12-15(2)13-25-4;1-14-9-10-17-19(13-14)26(23,24)22(3)18-8-6-5-7-16(18)20(17)21-12-11-15(2)25-4;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;1-21-16-12-13(19)8-9-14(16)18(20-10-5-11-24-2)15-6-3-4-7-17(15)25(21,22)23;2-1-3/h8-9,11-14,16,22,24H,3-7,10,15H2,1-2H3;5-11,15,20-21H,12-13H2,1-4H3;5-10,13,15,20-21H,11-12H2,1-4H3;5-6,8-11,14,20-21H,4,7,12-13H2,1-3H3;3-4,6-9,12,18,20H,5,10-11H2,1-2H3
• InChIKey: IOQOAPDDGFRAPF-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 318.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1969.43
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The IUPAC name of carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 165003264) is carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

What is the SMILES notation for carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The canonical SMILES for carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is CCCCCCCCNC1c2ccc(Cl)cc2N(C)S(=O)(=O)c2ccccc21.CCOCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COC(C)CCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCC(C)CNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccc(Cl)cc2N(C)S(=O)(=O)c2ccccc21.O=C=O.

What is the InChIKey of carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

The InChIKey is IOQOAPDDGFRAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2S.3C20H26N2O3S.C18H21ClN2O3S.CO2/c1-3-4-5-6-7-10-15-24-22-18-14-13-17(23)16-20(18)25(2)28(26,27)21-12-9-8-11-19(21)22;1-14-9-10-17-19(11-14)26(23,24)22(3)18-8-6-5-7-16(18)20(17)21-12-15(2)13-25-4;1-14-9-10-17-19(13-14)26(23,24)22(3)18-8-6-5-7-16(18)20(17)21-12-11-15(2)25-4;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;1-21-16-12-13(19)8-9-14(16)18(20-10-5-11-24-2)15-6-3-4-7-17(15)25(21,22)23;2-1-3/h8-9,11-14,16,22,24H,3-7,10,15H2,1-2H3;5-11,15,20-21H,12-13H2,1-4H3;5-10,13,15,20-21H,11-12H2,1-4H3;5-6,8-11,14,20-21H,4,7,12-13H2,1-3H3;3-4,6-9,12,18,20H,5,10-11H2,1-2H3;.

What are the key properties of carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?

carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 1969.43 g/mol, XLogP of 17.70, 29 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 165003264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).