6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid

C20H20N2O6S — CID 20610516

IUPAC6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid
SMILESCc1oc2cc3[nH]c4ccc(SOO[O-])cc4c3cc2[n+]1CCCCCC(=O)O
InChIInChI=1S/C20H20N2O6S/c1-12-22(8-4-2-3-5-20(23)24)18-10-15-14-9-13(29-28-27-25)6-7-16(14)21-17(15)11-19(18)26-12/h6-7,9-11,21H,2-5,8H2,1H3,(H-,23,24,25)
InChIKeyFKAVXAQWLKQZTC-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.54
Rot. Bonds9

About 6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid

6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid (PubChem CID 20610516) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid
PubChem CID20610516
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid
SMILESCc1oc2cc3[nH]c4ccc(SOO[O-])cc4c3cc2[n+]1CCCCCC(=O)O
InChIInChI=1S/C20H20N2O6S/c1-12-22(8-4-2-3-5-20(23)24)18-10-15-14-9-13(29-28-27-25)6-7-16(14)21-17(15)11-19(18)26-12/h6-7,9-11,21H,2-5,8H2,1H3,(H-,23,24,25)
InChIKeyFKAVXAQWLKQZTC-UHFFFAOYSA-N
XLogP3.54
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid?
The IUPAC name of 6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid (CID 20610516) is 6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid.
What is the SMILES notation for 6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid?
The canonical SMILES for 6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid is Cc1oc2cc3[nH]c4ccc(SOO[O-])cc4c3cc2[n+]1CCCCCC(=O)O.
What is the InChIKey of 6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid?
The InChIKey is FKAVXAQWLKQZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-12-22(8-4-2-3-5-20(23)24)18-10-15-14-9-13(29-28-27-25)6-7-16(14)21-17(15)11-19(18)26-12/h6-7,9-11,21H,2-5,8H2,1H3,(H-,23,24,25).
What are the key properties of 6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid?
6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid has a molecular weight of 416.46 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-6-oxidoperoxysulfanyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid is sourced from PubChem (CID 20610516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).