2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid

C15H18N2O14S2 — CID 91392898

IUPAC2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid
SMILESO=C(O)CCCCC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C15H18N2O14S2/c18-9-5-7(32(26,27)28)12(22)16(9)15(14(24)25,4-2-1-3-11(20)21)17-10(19)6-8(13(17)23)33(29,30)31/h5-6,18-19,22-23H,1-4H2,(H,20,21)(H,24,25)(H,26,27,28)(H,29,30,31)
InChIKeyZKPYUXOPFHCUEF-UHFFFAOYSA-N
MW514.44 g/mol
LogP-0.46
Rot. Bonds10

About 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid

2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid (PubChem CID 91392898) has the molecular formula C15H18N2O14S2 and a molecular weight of 514.44 g/mol. Its IUPAC name is 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid
PubChem CID91392898
Molecular FormulaC15H18N2O14S2
Molecular Weight514.44 g/mol
Exact Mass514.02
IUPAC Name2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid
SMILESO=C(O)CCCCC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C15H18N2O14S2/c18-9-5-7(32(26,27)28)12(22)16(9)15(14(24)25,4-2-1-3-11(20)21)17-10(19)6-8(13(17)23)33(29,30)31/h5-6,18-19,22-23H,1-4H2,(H,20,21)(H,24,25)(H,26,27,28)(H,29,30,31)
InChIKeyZKPYUXOPFHCUEF-UHFFFAOYSA-N
XLogP-0.46
TPSA274.12 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 5-0.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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

2-(2,5-Dihydroxypyrrol-1-yl)-2,3-disulfooctanedioic acid
CID 53723957
1-[8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54054887
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 54095183
2,2-Bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid
CID 54467247
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 90948924
1-[10-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54456096
2,2-Dideuterio-4,4-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 91168846
2,2-Bis(2,5-dihydroxypyrrol-1-yl)dodecanoic acid
CID 53652373
2-Deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 90839867
1-[6-(2,5-Dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91017069
2-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 91065645
2,2-Bis(2,5-dihydroxypyrrol-1-yl)decanedioic acid
CID 91261020

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid?
The IUPAC name of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid (CID 91392898) is 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid.
What is the SMILES notation for 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid?
The canonical SMILES for 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid is O=C(O)CCCCC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid?
The InChIKey is ZKPYUXOPFHCUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O14S2/c18-9-5-7(32(26,27)28)12(22)16(9)15(14(24)25,4-2-1-3-11(20)21)17-10(19)6-8(13(17)23)33(29,30)31/h5-6,18-19,22-23H,1-4H2,(H,20,21)(H,24,25)(H,26,27,28)(H,29,30,31).
What are the key properties of 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid?
2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid has a molecular weight of 514.44 g/mol, XLogP of -0.46, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid is sourced from PubChem (CID 91392898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).