carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol

C23H30N2O5S — CID 158253637

IUPACcarbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol
SMILESCCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(O)ccc21.O=C=O
InChIInChI=1S/C22H30N2O3S.CO2/c1-3-4-5-6-7-10-15-23-22-18-11-8-9-12-20(18)24(2)28(26,27)21-16-17(25)13-14-19(21)22;2-1-3/h8-9,11-14,16,22-23,25H,3-7,10,15H2,1-2H3;
InChIKeyGHAACBCJVGBQLJ-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.99
Rot. Bonds8

About carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol

carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol (PubChem CID 158253637) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol.

Molecular Properties

Compound Namecarbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol
PubChem CID158253637
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Namecarbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol
SMILESCCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(O)ccc21.O=C=O
InChIInChI=1S/C22H30N2O3S.CO2/c1-3-4-5-6-7-10-15-23-22-18-11-8-9-12-20(18)24(2)28(26,27)21-16-17(25)13-14-19(21)22;2-1-3/h8-9,11-14,16,22-23,25H,3-7,10,15H2,1-2H3;
InChIKeyGHAACBCJVGBQLJ-UHFFFAOYSA-N
XLogP3.99
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

carbon dioxide;6-methyl-3-methylsulfanyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 157364178
3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 153457838
3-fluoro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287075
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-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
CID 159744266
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
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
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
3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287115
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111
sodium 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
CID 22734988
ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate
CID 142431661

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol?
The IUPAC name of carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol (CID 158253637) is carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol.
What is the SMILES notation for carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol?
The canonical SMILES for carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol is CCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(O)ccc21.O=C=O.
What is the InChIKey of carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol?
The InChIKey is GHAACBCJVGBQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S.CO2/c1-3-4-5-6-7-10-15-23-22-18-11-8-9-12-20(18)24(2)28(26,27)21-16-17(25)13-14-19(21)22;2-1-3/h8-9,11-14,16,22-23,25H,3-7,10,15H2,1-2H3;.
What are the key properties of carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol?
carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol has a molecular weight of 446.57 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol is sourced from PubChem (CID 158253637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).