disodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride

C35H46Na2O7S — CID 173402197

IUPACdisodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride
SMILESCCCCCCCCc1ccc(/C=C/C(Sc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)C(O)CCCC(=O)O)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C35H44O7S.2Na.2H/c1-3-5-6-7-8-9-12-24-15-17-25(18-16-24)19-21-32(28(36)13-10-14-33(38)39)43-31-22-20-26-29(37)23-30(35(40)41)42-34(26)27(31)11-4-2;;;;/h15-23,28,32,36H,3-14H2,1-2H3,(H,38,39)(H,40,41);;;;/q;2*+1;2*-1/b21-19+;;;;
InChIKeyFFWFUPZZOVYGCN-MLVAFPEASA-N
MW656.79 g/mol
LogP2.37
Rot. Bonds19

About disodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride

disodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride (PubChem CID 173402197) has the molecular formula C35H46Na2O7S and a molecular weight of 656.79 g/mol. Its IUPAC name is disodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride.

Molecular Properties

Compound Namedisodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride
PubChem CID173402197
Molecular FormulaC35H46Na2O7S
Molecular Weight656.79 g/mol
Exact Mass656.28
IUPAC Namedisodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride
SMILESCCCCCCCCc1ccc(/C=C/C(Sc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)C(O)CCCC(=O)O)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C35H44O7S.2Na.2H/c1-3-5-6-7-8-9-12-24-15-17-25(18-16-24)19-21-32(28(36)13-10-14-33(38)39)43-31-22-20-26-29(37)23-30(35(40)41)42-34(26)27(31)11-4-2;;;;/h15-23,28,32,36H,3-14H2,1-2H3,(H,38,39)(H,40,41);;;;/q;2*+1;2*-1/b21-19+;;;;
InChIKeyFFWFUPZZOVYGCN-MLVAFPEASA-N
XLogP2.37
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.79
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride?
The IUPAC name of 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) is disodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride.
What is the SMILES notation for disodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride?
The canonical SMILES for disodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride is CCCCCCCCc1ccc(/C=C/C(Sc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)C(O)CCCC(=O)O)cc1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride?
The InChIKey is FFWFUPZZOVYGCN-MLVAFPEASA-N. The full InChI is InChI=1S/C35H44O7S.2Na.2H/c1-3-5-6-7-8-9-12-24-15-17-25(18-16-24)19-21-32(28(36)13-10-14-33(38)39)43-31-22-20-26-29(37)23-30(35(40)41)42-34(26)27(31)11-4-2;;;;/h15-23,28,32,36H,3-14H2,1-2H3,(H,38,39)(H,40,41);;;;/q;2*+1;2*-1/b21-19+;;;;.
What are the key properties of disodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride?
disodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride has a molecular weight of 656.79 g/mol, XLogP of 2.37, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride is sourced from PubChem (CID 173402197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).