7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid

C27H38N2O18S2 — CID 54165315

IUPAC7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid
SMILESO=C(O)CCCCCC(CC(CCCCCC(=O)O)C(C(=O)O)(n1c(O)ccc1O)S(=O)(=O)O)C(C(=O)O)(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C27H38N2O18S2/c30-18-11-12-19(31)28(18)26(24(38)39,48(42,43)44)16(7-3-1-5-9-22(34)35)15-17(8-4-2-6-10-23(36)37)27(25(40)41,49(45,46)47)29-20(32)13-14-21(29)33/h11-14,16-17,30-33H,1-10,15H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43,44)(H,45,46,47)
InChIKeyORGCFDSDDMGHHV-UHFFFAOYSA-N
MW742.73 g/mol
LogP1.76
Rot. Bonds22

About 7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid

7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid (PubChem CID 54165315) has the molecular formula C27H38N2O18S2 and a molecular weight of 742.73 g/mol. Its IUPAC name is 7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid.

Molecular Properties

Compound Name7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid
PubChem CID54165315
Molecular FormulaC27H38N2O18S2
Molecular Weight742.73 g/mol
Exact Mass742.16
IUPAC Name7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid
SMILESO=C(O)CCCCCC(CC(CCCCCC(=O)O)C(C(=O)O)(n1c(O)ccc1O)S(=O)(=O)O)C(C(=O)O)(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C27H38N2O18S2/c30-18-11-12-19(31)28(18)26(24(38)39,48(42,43)44)16(7-3-1-5-9-22(34)35)15-17(8-4-2-6-10-23(36)37)27(25(40)41,49(45,46)47)29-20(32)13-14-21(29)33/h11-14,16-17,30-33H,1-10,15H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43,44)(H,45,46,47)
InChIKeyORGCFDSDDMGHHV-UHFFFAOYSA-N
XLogP1.76
TPSA348.72 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.73
LogP ≤ 51.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 54095183
7,9-Bis(2,5-dihydroxypyrrol-1-yl)pentadecane-1,7,9,15-tetracarboxylic acid
CID 53694085

Frequently Asked Questions

What is the IUPAC name of 7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid?
The IUPAC name of 7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid (CID 54165315) is 7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid.
What is the SMILES notation for 7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid?
The canonical SMILES for 7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid is O=C(O)CCCCCC(CC(CCCCCC(=O)O)C(C(=O)O)(n1c(O)ccc1O)S(=O)(=O)O)C(C(=O)O)(n1c(O)ccc1O)S(=O)(=O)O.
What is the InChIKey of 7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid?
The InChIKey is ORGCFDSDDMGHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O18S2/c30-18-11-12-19(31)28(18)26(24(38)39,48(42,43)44)16(7-3-1-5-9-22(34)35)15-17(8-4-2-6-10-23(36)37)27(25(40)41,49(45,46)47)29-20(32)13-14-21(29)33/h11-14,16-17,30-33H,1-10,15H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43,44)(H,45,46,47).
What are the key properties of 7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid?
7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid has a molecular weight of 742.73 g/mol, XLogP of 1.76, 22 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis[carboxy-(2,5-dihydroxypyrrol-1-yl)-sulfomethyl]pentadecanedioic acid is sourced from PubChem (CID 54165315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).