1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate

C25H30N2O6S — CID 72515346

IUPAC1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate
SMILESCCN(CC)c1ccc2cc(C=Cc3cc[n+](CCCCCC(=O)O)cc3S(=O)(=O)[O-])oc2c1
InChIInChI=1S/C25H30N2O6S/c1-3-27(4-2)21-11-9-20-16-22(33-23(20)17-21)12-10-19-13-15-26(18-24(19)34(30,31)32)14-7-5-6-8-25(28)29/h9-13,15-18H,3-8,14H2,1-2H3,(H-,28,29,30,31,32)
InChIKeyOEKNUDBQJOABGE-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.29
Rot. Bonds12

About 1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate

1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate (PubChem CID 72515346) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate.

Molecular Properties

Compound Name1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate
PubChem CID72515346
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate
SMILESCCN(CC)c1ccc2cc(C=Cc3cc[n+](CCCCCC(=O)O)cc3S(=O)(=O)[O-])oc2c1
InChIInChI=1S/C25H30N2O6S/c1-3-27(4-2)21-11-9-20-16-22(33-23(20)17-21)12-10-19-13-15-26(18-24(19)34(30,31)32)14-7-5-6-8-25(28)29/h9-13,15-18H,3-8,14H2,1-2H3,(H-,28,29,30,31,32)
InChIKeyOEKNUDBQJOABGE-UHFFFAOYSA-N
XLogP4.29
TPSA114.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate?
The IUPAC name of 1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate (CID 72515346) is 1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate.
What is the SMILES notation for 1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate?
The canonical SMILES for 1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate is CCN(CC)c1ccc2cc(C=Cc3cc[n+](CCCCCC(=O)O)cc3S(=O)(=O)[O-])oc2c1.
What is the InChIKey of 1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate?
The InChIKey is OEKNUDBQJOABGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-3-27(4-2)21-11-9-20-16-22(33-23(20)17-21)12-10-19-13-15-26(18-24(19)34(30,31)32)14-7-5-6-8-25(28)29/h9-13,15-18H,3-8,14H2,1-2H3,(H-,28,29,30,31,32).
What are the key properties of 1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate?
1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate has a molecular weight of 486.59 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate is sourced from PubChem (CID 72515346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).