1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

C14H18N2O9S — CID 91017069

IUPAC1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(CCCCCn1c(O)ccc1O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C14H18N2O9S/c17-10-5-6-11(18)15(10)7-3-1-2-4-13(20)25-16-12(19)8-9(14(16)21)26(22,23)24/h5-6,8,17-19,21H,1-4,7H2,(H,22,23,24)
InChIKeyJDODDFAMOIKIFU-UHFFFAOYSA-N
MW390.37 g/mol
LogP0.57
Rot. Bonds8

About 1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 91017069) has the molecular formula C14H18N2O9S and a molecular weight of 390.37 g/mol. Its IUPAC name is 1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID91017069
Molecular FormulaC14H18N2O9S
Molecular Weight390.37 g/mol
Exact Mass390.07
IUPAC Name1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(CCCCCn1c(O)ccc1O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C14H18N2O9S/c17-10-5-6-11(18)15(10)7-3-1-2-4-13(20)25-16-12(19)8-9(14(16)21)26(22,23)24/h5-6,8,17-19,21H,1-4,7H2,(H,22,23,24)
InChIKeyJDODDFAMOIKIFU-UHFFFAOYSA-N
XLogP0.57
TPSA171.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53695448
2-[[1-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoic acid
CID 53955177
1-[8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54054887
1-[3-[[3-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54156562
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
1-[5-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90750600
1-Hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54402530
1-[10-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54456096
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid
CID 91392898
1,8-Bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,8-dioxooctane-2-sulfonic acid
CID 54278826
14-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid
CID 57289590
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57323042

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 91017069) is 1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(CCCCCn1c(O)ccc1O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is JDODDFAMOIKIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O9S/c17-10-5-6-11(18)15(10)7-3-1-2-4-13(20)25-16-12(19)8-9(14(16)21)26(22,23)24/h5-6,8,17-19,21H,1-4,7H2,(H,22,23,24).
What are the key properties of 1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 390.37 g/mol, XLogP of 0.57, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 91017069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).