disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride

C29H42Na2O5S — CID 173412165

IUPACdisodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride
SMILESCCCCCCCCCc1ccc(C(SCc2cccc(C(=O)O)c2)C(O)CCCC(=O)O)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C29H40O5S.2Na.2H/c1-2-3-4-5-6-7-8-11-22-16-18-24(19-17-22)28(26(30)14-10-15-27(31)32)35-21-23-12-9-13-25(20-23)29(33)34;;;;/h9,12-13,16-20,26,28,30H,2-8,10-11,14-15,21H2,1H3,(H,31,32)(H,33,34);;;;/q;2*+1;2*-1
InChIKeyOQYIXLOLCOKLOK-UHFFFAOYSA-N
MW548.70 g/mol
LogP1.50
Rot. Bonds18

About disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride

disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride (PubChem CID 173412165) has the molecular formula C29H42Na2O5S and a molecular weight of 548.70 g/mol. Its IUPAC name is disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride.

Molecular Properties

Compound Namedisodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride
PubChem CID173412165
Molecular FormulaC29H42Na2O5S
Molecular Weight548.70 g/mol
Exact Mass548.25
IUPAC Namedisodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride
SMILESCCCCCCCCCc1ccc(C(SCc2cccc(C(=O)O)c2)C(O)CCCC(=O)O)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C29H40O5S.2Na.2H/c1-2-3-4-5-6-7-8-11-22-16-18-24(19-17-22)28(26(30)14-10-15-27(31)32)35-21-23-12-9-13-25(20-23)29(33)34;;;;/h9,12-13,16-20,26,28,30H,2-8,10-11,14-15,21H2,1H3,(H,31,32)(H,33,34);;;;/q;2*+1;2*-1
InChIKeyOQYIXLOLCOKLOK-UHFFFAOYSA-N
XLogP1.50
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride
CID 173412045
disodium;6-[3-[carboxymethyl(formyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride
CID 173412152
disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride
CID 173402116
(Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid
CID 14015592
(5R)-5-(4-butylphenyl)-5-hydroxypentanoic acid
CID 28931398
2-(4-nonylphenyl)octanedioic acid
CID 139433835
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
3-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015572
2-amino-5-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015580
2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015576
4-[[(Z,4R,5S)-8-carboxy-1-(3-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
CID 14015616
3-octadec-7-enylbenzoic acid
CID 142668812

Frequently Asked Questions

What is the IUPAC name of disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride?
The IUPAC name of disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride (CID 173412165) is disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride.
What is the SMILES notation for disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride?
The canonical SMILES for disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride is CCCCCCCCCc1ccc(C(SCc2cccc(C(=O)O)c2)C(O)CCCC(=O)O)cc1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride?
The InChIKey is OQYIXLOLCOKLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O5S.2Na.2H/c1-2-3-4-5-6-7-8-11-22-16-18-24(19-17-22)28(26(30)14-10-15-27(31)32)35-21-23-12-9-13-25(20-23)29(33)34;;;;/h9,12-13,16-20,26,28,30H,2-8,10-11,14-15,21H2,1H3,(H,31,32)(H,33,34);;;;/q;2*+1;2*-1.
What are the key properties of disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride?
disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride has a molecular weight of 548.70 g/mol, XLogP of 1.50, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride is sourced from PubChem (CID 173412165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).