6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate

C24H28N2O9S — CID 118156915

IUPAC6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate
SMILESO=C(O)CCCCCOc1cc2oc(-c3cc[n+](CCCCCC(=O)O)cc3)nc2cc1S(=O)(=O)[O-]
InChIInChI=1S/C24H28N2O9S/c27-22(28)7-3-1-5-11-26-12-9-17(10-13-26)24-25-18-15-21(36(31,32)33)20(16-19(18)35-24)34-14-6-2-4-8-23(29)30/h9-10,12-13,15-16H,1-8,11,14H2,(H2-,27,28,29,30,31,32,33)
InChIKeyDWRWCJJAOGJUBT-UHFFFAOYSA-N
MW520.56 g/mol
LogP3.36
Rot. Bonds15

About 6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate

6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate (PubChem CID 118156915) has the molecular formula C24H28N2O9S and a molecular weight of 520.56 g/mol. Its IUPAC name is 6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate.

Molecular Properties

Compound Name6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate
PubChem CID118156915
Molecular FormulaC24H28N2O9S
Molecular Weight520.56 g/mol
Exact Mass520.15
IUPAC Name6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate
SMILESO=C(O)CCCCCOc1cc2oc(-c3cc[n+](CCCCCC(=O)O)cc3)nc2cc1S(=O)(=O)[O-]
InChIInChI=1S/C24H28N2O9S/c27-22(28)7-3-1-5-11-26-12-9-17(10-13-26)24-25-18-15-21(36(31,32)33)20(16-19(18)35-24)34-14-6-2-4-8-23(29)30/h9-10,12-13,15-16H,1-8,11,14H2,(H2-,27,28,29,30,31,32,33)
InChIKeyDWRWCJJAOGJUBT-UHFFFAOYSA-N
XLogP3.36
TPSA170.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate?
The IUPAC name of 6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate (CID 118156915) is 6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate.
What is the SMILES notation for 6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate?
The canonical SMILES for 6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate is O=C(O)CCCCCOc1cc2oc(-c3cc[n+](CCCCCC(=O)O)cc3)nc2cc1S(=O)(=O)[O-].
What is the InChIKey of 6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate?
The InChIKey is DWRWCJJAOGJUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O9S/c27-22(28)7-3-1-5-11-26-12-9-17(10-13-26)24-25-18-15-21(36(31,32)33)20(16-19(18)35-24)34-14-6-2-4-8-23(29)30/h9-10,12-13,15-16H,1-8,11,14H2,(H2-,27,28,29,30,31,32,33).
What are the key properties of 6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate?
6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate has a molecular weight of 520.56 g/mol, XLogP of 3.36, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate is sourced from PubChem (CID 118156915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).