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

C20H21N2O6S+ — CID 20610517

IUPAC6-[2-methyl-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid
SMILESCc1oc2cc3[nH]c4ccc(SOOO)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)/p+1
InChIKeyFKAVXAQWLKQZTC-UHFFFAOYSA-O
MW417.46 g/mol
LogP4.74
Rot. Bonds9

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

6-[2-methyl-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid (PubChem CID 20610517) has the molecular formula C20H21N2O6S+ and a molecular weight of 417.46 g/mol. Its IUPAC name is 6-[2-methyl-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-methyl-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid
PubChem CID20610517
Molecular FormulaC20H21N2O6S+
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name6-[2-methyl-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid
SMILESCc1oc2cc3[nH]c4ccc(SOOO)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)/p+1
InChIKeyFKAVXAQWLKQZTC-UHFFFAOYSA-O
XLogP4.74
TPSA108.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.74
H-Bond Donors ≤ 53
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-(trioxidanylsulfanyl)-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-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid?
The IUPAC name of 6-[2-methyl-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid (CID 20610517) is 6-[2-methyl-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid.
What is the SMILES notation for 6-[2-methyl-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid?
The canonical SMILES for 6-[2-methyl-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid is Cc1oc2cc3[nH]c4ccc(SOOO)cc4c3cc2[n+]1CCCCCC(=O)O.
What is the InChIKey of 6-[2-methyl-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid?
The InChIKey is FKAVXAQWLKQZTC-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 6-[2-methyl-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid?
6-[2-methyl-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid has a molecular weight of 417.46 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 20610517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).