3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate

C20H20N2O6S — CID 20714941

IUPAC3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate
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)
InChIKeyCTRCOJXBUXCZES-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.21
Rot. Bonds7

About 3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate

3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate (PubChem CID 20714941) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate.

Molecular Properties

Compound Name3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate
PubChem CID20714941
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate
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)
InChIKeyCTRCOJXBUXCZES-UHFFFAOYSA-N
XLogP3.21
TPSA127.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate?
The IUPAC name of 3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate (CID 20714941) is 3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate.
What is the SMILES notation for 3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate?
The canonical SMILES for 3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate is Cc1oc2cc3[nH]c4ccc(S(=O)(=O)[O-])cc4c3cc2[n+]1CCCCCC(=O)O.
What is the InChIKey of 3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate?
The InChIKey is CTRCOJXBUXCZES-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(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).
What are the key properties of 3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate?
3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate has a molecular weight of 416.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carboxypentyl)-2-methyl-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonate is sourced from PubChem (CID 20714941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).