disodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid

C57H112Na2O12S2 — CID 173308590

IUPACdisodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid
SMILESCCCCCCCCC=CCCCCCCC(CCC)C(=O)[O-].CCCCCCCCC=CCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.O=S(=O)(O)O.O=S(=O)([O-])O.[Na+].[Na+]
InChIInChI=1S/C36H70O2.C21H40O2.2Na.2H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)23;;;2*1-5(2,3)4/h17,19H,3-16,18,20-35H2,1-2H3;11-12,20H,3-10,13-19H2,1-2H3,(H,22,23);;;2*(H2,1,2,3,4)/q;;2*+1;;/p-2
InChIKeyYUGPYNCRNBDYKN-UHFFFAOYSA-L
MW1099.62 g/mol
LogP10.99
Rot. Bonds49

About disodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid

disodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid (PubChem CID 173308590) has the molecular formula C57H112Na2O12S2 and a molecular weight of 1099.62 g/mol. Its IUPAC name is disodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid.

Molecular Properties

Compound Namedisodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid
PubChem CID173308590
Molecular FormulaC57H112Na2O12S2
Molecular Weight1099.62 g/mol
Exact Mass1098.74
IUPAC Namedisodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid
SMILESCCCCCCCCC=CCCCCCCC(CCC)C(=O)[O-].CCCCCCCCC=CCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.O=S(=O)(O)O.O=S(=O)([O-])O.[Na+].[Na+]
InChIInChI=1S/C36H70O2.C21H40O2.2Na.2H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)23;;;2*1-5(2,3)4/h17,19H,3-16,18,20-35H2,1-2H3;11-12,20H,3-10,13-19H2,1-2H3,(H,22,23);;;2*(H2,1,2,3,4)/q;;2*+1;;/p-2
InChIKeyYUGPYNCRNBDYKN-UHFFFAOYSA-L
XLogP10.99
TPSA218.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds49
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.62
LogP ≤ 510.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 175741652
disodium;propyl octadec-9-enoate;sulfate
CID 173063888
[(Z)-hexadec-9-enyl] tritriacontanoate
CID 168953401
tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658

Frequently Asked Questions

What is the IUPAC name of disodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid?
The IUPAC name of disodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid (CID 173308590) is disodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid.
What is the SMILES notation for disodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid?
The canonical SMILES for disodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid is CCCCCCCCC=CCCCCCCC(CCC)C(=O)[O-].CCCCCCCCC=CCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.O=S(=O)(O)O.O=S(=O)([O-])O.[Na+].[Na+].
What is the InChIKey of disodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid?
The InChIKey is YUGPYNCRNBDYKN-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H70O2.C21H40O2.2Na.2H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)23;;;2*1-5(2,3)4/h17,19H,3-16,18,20-35H2,1-2H3;11-12,20H,3-10,13-19H2,1-2H3,(H,22,23);;;2*(H2,1,2,3,4)/q;;2*+1;;/p-2.
What are the key properties of disodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid?
disodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid has a molecular weight of 1099.62 g/mol, XLogP of 10.99, 49 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid is sourced from PubChem (CID 173308590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).