disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride

C35H48Na2O7S — CID 173402116

IUPACdisodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride
SMILESCCCCCCCCCc1ccc(C(Sc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)C(O)CCCCC(=O)O)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C35H46O7S.2Na.2H/c1-3-5-6-7-8-9-10-14-24-17-19-25(20-18-24)34(28(36)15-11-12-16-32(38)39)43-31-22-21-26-29(37)23-30(35(40)41)42-33(26)27(31)13-4-2;;;;/h17-23,28,34,36H,3-16H2,1-2H3,(H,38,39)(H,40,41);;;;/q;2*+1;2*-1
InChIKeyRAVQIAFOCXLBPR-UHFFFAOYSA-N
MW658.81 g/mol
LogP2.81
Rot. Bonds20

About disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride

disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride (PubChem CID 173402116) has the molecular formula C35H48Na2O7S and a molecular weight of 658.81 g/mol. Its IUPAC name is disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride.

Molecular Properties

Compound Namedisodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride
PubChem CID173402116
Molecular FormulaC35H48Na2O7S
Molecular Weight658.81 g/mol
Exact Mass658.29
IUPAC Namedisodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride
SMILESCCCCCCCCCc1ccc(C(Sc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)C(O)CCCCC(=O)O)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C35H46O7S.2Na.2H/c1-3-5-6-7-8-9-10-14-24-17-19-25(20-18-24)34(28(36)15-11-12-16-32(38)39)43-31-22-21-26-29(37)23-30(35(40)41)42-33(26)27(31)13-4-2;;;;/h17-23,28,34,36H,3-16H2,1-2H3,(H,38,39)(H,40,41);;;;/q;2*+1;2*-1
InChIKeyRAVQIAFOCXLBPR-UHFFFAOYSA-N
XLogP2.81
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.81
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride with MolForge

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Related Compounds

disodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride
CID 173402197
disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride
CID 173412165
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-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride
CID 173402226
2-(4-nonylphenyl)octanedioic acid
CID 139433835
6-(4-heptylphenoxy)heptanoic acid
CID 22902780
7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
CID 70418544
(5R)-5-(4-butylphenyl)-5-hydroxypentanoic acid
CID 28931398
5-hydroxy-5-(4-propylphenyl)pentanoic acid
CID 43117855
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
sodium;7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylic acid;hydride
CID 173053035

Frequently Asked Questions

What is the IUPAC name of disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride?
The IUPAC name of disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride (CID 173402116) is disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride.
What is the SMILES notation for disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride?
The canonical SMILES for disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride is CCCCCCCCCc1ccc(C(Sc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)C(O)CCCCC(=O)O)cc1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride?
The InChIKey is RAVQIAFOCXLBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O7S.2Na.2H/c1-3-5-6-7-8-9-10-14-24-17-19-25(20-18-24)34(28(36)15-11-12-16-32(38)39)43-31-22-21-26-29(37)23-30(35(40)41)42-33(26)27(31)13-4-2;;;;/h17-23,28,34,36H,3-16H2,1-2H3,(H,38,39)(H,40,41);;;;/q;2*+1;2*-1.
What are the key properties of disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride?
disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride has a molecular weight of 658.81 g/mol, XLogP of 2.81, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride is sourced from PubChem (CID 173402116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).