carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine)

C81H104N8O13S4 — CID 157324584

IUPACcarbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine)
SMILESCCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc21.O=C=O
InChIInChI=1S/C23H32N2O2S.3C19H24N2O3S.CO2/c1-4-5-6-7-8-11-16-24-23-19-12-9-10-13-21(19)25(3)28(26,27)22-15-14-18(2)17-20(22)23;1-14-9-10-18-16(13-14)19(20-11-6-12-24-3)15-7-4-5-8-17(15)21(2)25(18,22)23;2*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;2-1-3/h9-10,12-15,17,23-24H,4-8,11,16H2,1-3H3;3*4-5,7-10,13,19-20H,6,11-12H2,1-3H3;
InChIKeyBEOHCGUMYJYMHY-UHFFFAOYSA-N
MW1526.03 g/mol
LogP13.14
Rot. Bonds23

About carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine)

carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine) (PubChem CID 157324584) has the molecular formula C81H104N8O13S4 and a molecular weight of 1526.03 g/mol. Its IUPAC name is carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine).

Molecular Properties

Compound Namecarbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine)
PubChem CID157324584
Molecular FormulaC81H104N8O13S4
Molecular Weight1526.03 g/mol
Exact Mass1524.66
IUPAC Namecarbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine)
SMILESCCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc21.O=C=O
InChIInChI=1S/C23H32N2O2S.3C19H24N2O3S.CO2/c1-4-5-6-7-8-11-16-24-23-19-12-9-10-13-21(19)25(3)28(26,27)22-15-14-18(2)17-20(22)23;1-14-9-10-18-16(13-14)19(20-11-6-12-24-3)15-7-4-5-8-17(15)21(2)25(18,22)23;2*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;2-1-3/h9-10,12-15,17,23-24H,4-8,11,16H2,1-3H3;3*4-5,7-10,13,19-20H,6,11-12H2,1-3H3;
InChIKeyBEOHCGUMYJYMHY-UHFFFAOYSA-N
XLogP13.14
TPSA259.47 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.03
LogP ≤ 513.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111
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
7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 157485126
carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol
CID 158253637
carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 157364178
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
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
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
3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123564075
bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);N-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;6-[(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]hexyl formate
CID 158035299
7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 165035379

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine)?
The IUPAC name of carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine) (CID 157324584) is carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(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;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine)?
The canonical SMILES for carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine) is CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc21.O=C=O.
What is the InChIKey of carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine)?
The InChIKey is BEOHCGUMYJYMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S.3C19H24N2O3S.CO2/c1-4-5-6-7-8-11-16-24-23-19-12-9-10-13-21(19)25(3)28(26,27)22-15-14-18(2)17-20(22)23;1-14-9-10-18-16(13-14)19(20-11-6-12-24-3)15-7-4-5-8-17(15)21(2)25(18,22)23;2*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;2-1-3/h9-10,12-15,17,23-24H,4-8,11,16H2,1-3H3;3*4-5,7-10,13,19-20H,6,11-12H2,1-3H3;.
What are the key properties of carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine)?
carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine) has a molecular weight of 1526.03 g/mol, XLogP of 13.14, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine) is sourced from PubChem (CID 157324584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).