6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid

C23H27N2O7S+ — CID 118156952

IUPAC6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESO=C(O)CCCCC[n+]1cccc(/C=C/c2nc3ccc(OCCCS(=O)(=O)O)cc3o2)c1
InChIInChI=1S/C23H26N2O7S/c26-23(27)7-2-1-3-12-25-13-4-6-18(17-25)8-11-22-24-20-10-9-19(16-21(20)32-22)31-14-5-15-33(28,29)30/h4,6,8-11,13,16-17H,1-3,5,7,12,14-15H2,(H-,26,27,28,29,30)/p+1/b11-8+
InChIKeyOMTOYEMGDJMKCY-DHZHZOJOSA-O
MW475.54 g/mol
LogP3.59
Rot. Bonds13

About 6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid

6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 118156952) has the molecular formula C23H27N2O7S+ and a molecular weight of 475.54 g/mol. Its IUPAC name is 6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
PubChem CID118156952
Molecular FormulaC23H27N2O7S+
Molecular Weight475.54 g/mol
Exact Mass475.15
IUPAC Name6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESO=C(O)CCCCC[n+]1cccc(/C=C/c2nc3ccc(OCCCS(=O)(=O)O)cc3o2)c1
InChIInChI=1S/C23H26N2O7S/c26-23(27)7-2-1-3-12-25-13-4-6-18(17-25)8-11-22-24-20-10-9-19(16-21(20)32-22)31-14-5-15-33(28,29)30/h4,6,8-11,13,16-17H,1-3,5,7,12,14-15H2,(H-,26,27,28,29,30)/p+1/b11-8+
InChIKeyOMTOYEMGDJMKCY-DHZHZOJOSA-O
XLogP3.59
TPSA130.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
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 6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid (CID 118156952) is 6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid is O=C(O)CCCCC[n+]1cccc(/C=C/c2nc3ccc(OCCCS(=O)(=O)O)cc3o2)c1.
What is the InChIKey of 6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?
The InChIKey is OMTOYEMGDJMKCY-DHZHZOJOSA-O. The full InChI is InChI=1S/C23H26N2O7S/c26-23(27)7-2-1-3-12-25-13-4-6-18(17-25)8-11-22-24-20-10-9-19(16-21(20)32-22)31-14-5-15-33(28,29)30/h4,6,8-11,13,16-17H,1-3,5,7,12,14-15H2,(H-,26,27,28,29,30)/p+1/b11-8+.
What are the key properties of 6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?
6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 475.54 g/mol, XLogP of 3.59, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(E)-2-[6-(3-sulfopropoxy)-1,3-benzoxazol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 118156952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).