CID 158735342

C40H74NaO7S — CID 158735342

IUPAC—
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCC=CCCCCCCCC)S(=O)(=O)O.[Na]
InChIInChI=1S/C40H74O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-39(41)37-38(48(43,44)45)40(42)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,38H,3-16,21-37H2,1-2H3,(H,43,44,45);
InChIKeyILPKZHSZYJGVNL-UHFFFAOYSA-N
MW722.08 g/mol
LogP11.41
Rot. Bonds36

About CID 158735342

CID 158735342 (PubChem CID 158735342) has the molecular formula C40H74NaO7S and a molecular weight of 722.08 g/mol.

Molecular Properties

Compound NameCID 158735342
PubChem CID158735342
Molecular FormulaC40H74NaO7S
Molecular Weight722.08 g/mol
Exact Mass721.51
IUPAC Name—
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCC=CCCCCCCCC)S(=O)(=O)O.[Na]
InChIInChI=1S/C40H74O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-39(41)37-38(48(43,44)45)40(42)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,38H,3-16,21-37H2,1-2H3,(H,43,44,45);
InChIKeyILPKZHSZYJGVNL-UHFFFAOYSA-N
XLogP11.41
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.08
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid
CID 57317212
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
CID 159486892
CID 159486892
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
CID 175021440
CID 172717978
CID 172717978
Sodium allyl dodecyl sulfosuccinate
CID 87080076
CID 172740203
CID 172740203
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233

Frequently Asked Questions

What is the IUPAC name of CID 158735342?
The IUPAC name of CID 158735342 (CID 158735342) is not available.
What is the SMILES notation for CID 158735342?
The canonical SMILES for CID 158735342 is CCCCCCCCC=CCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCC=CCCCCCCCC)S(=O)(=O)O.[Na].
What is the InChIKey of CID 158735342?
The InChIKey is ILPKZHSZYJGVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-39(41)37-38(48(43,44)45)40(42)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,38H,3-16,21-37H2,1-2H3,(H,43,44,45);.
What are the key properties of CID 158735342?
CID 158735342 has a molecular weight of 722.08 g/mol, XLogP of 11.41, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158735342 is sourced from PubChem (CID 158735342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).