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

C20H21N2O6S+ — CID 20714942

IUPAC6-(2-methyl-6-sulfo-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid
SMILESCc1oc2cc3[nH]c4ccc(S(=O)(=O)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(25,26)27)6-7-16(14)21-17(15)11-19(18)28-12/h6-7,9-11,21H,2-5,8H2,1H3,(H-,23,24,25,26,27)/p+1
InChIKeyCTRCOJXBUXCZES-UHFFFAOYSA-O
MW417.46 g/mol
LogP3.55
Rot. Bonds7

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

6-(2-methyl-6-sulfo-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid (PubChem CID 20714942) has the molecular formula C20H21N2O6S+ and a molecular weight of 417.46 g/mol. Its IUPAC name is 6-(2-methyl-6-sulfo-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2-methyl-6-sulfo-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid
PubChem CID20714942
Molecular FormulaC20H21N2O6S+
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name6-(2-methyl-6-sulfo-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid
SMILESCc1oc2cc3[nH]c4ccc(S(=O)(=O)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(25,26)27)6-7-16(14)21-17(15)11-19(18)28-12/h6-7,9-11,21H,2-5,8H2,1H3,(H-,23,24,25,26,27)/p+1
InChIKeyCTRCOJXBUXCZES-UHFFFAOYSA-O
XLogP3.55
TPSA124.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-6-sulfo-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid?
The IUPAC name of 6-(2-methyl-6-sulfo-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid (CID 20714942) is 6-(2-methyl-6-sulfo-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid.
What is the SMILES notation for 6-(2-methyl-6-sulfo-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid?
The canonical SMILES for 6-(2-methyl-6-sulfo-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid is Cc1oc2cc3[nH]c4ccc(S(=O)(=O)O)cc4c3cc2[n+]1CCCCCC(=O)O.
What is the InChIKey of 6-(2-methyl-6-sulfo-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid?
The InChIKey is CTRCOJXBUXCZES-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(25,26)27)6-7-16(14)21-17(15)11-19(18)28-12/h6-7,9-11,21H,2-5,8H2,1H3,(H-,23,24,25,26,27)/p+1.
What are the key properties of 6-(2-methyl-6-sulfo-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid?
6-(2-methyl-6-sulfo-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 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-6-sulfo-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl)hexanoic acid is sourced from PubChem (CID 20714942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).