sodium 2-nonadecyldocosyl sulfate

C41H83NaO4S — CID 101289328

IUPACsodium 2-nonadecyldocosyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C41H84O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(40-45-46(42,43)44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h41H,3-40H2,1-2H3,(H,42,43,44);/q;+1/p-1
InChIKeyXVMVIBNTMGNVFN-UHFFFAOYSA-M
MW695.17 g/mol
LogP11.56
Rot. Bonds40

About sodium 2-nonadecyldocosyl sulfate

sodium 2-nonadecyldocosyl sulfate (PubChem CID 101289328) has the molecular formula C41H83NaO4S and a molecular weight of 695.17 g/mol. Its IUPAC name is sodium 2-nonadecyldocosyl sulfate.

Molecular Properties

Compound Namesodium 2-nonadecyldocosyl sulfate
PubChem CID101289328
Molecular FormulaC41H83NaO4S
Molecular Weight695.17 g/mol
Exact Mass694.59
IUPAC Namesodium 2-nonadecyldocosyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C41H84O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(40-45-46(42,43)44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h41H,3-40H2,1-2H3,(H,42,43,44);/q;+1/p-1
InChIKeyXVMVIBNTMGNVFN-UHFFFAOYSA-M
XLogP11.56
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.17
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-tetradecyltricosyl sulfate
CID 101287685
sodium 2-hexadecyldocosyl sulfate
CID 101289268
sodium 2-heptylhexadecyl sulfate
CID 101287328
sodium 2-undecyloctadecyl sulfate
CID 101287546
sodium 2-nonylicosyl sulfate
CID 101287456
calcium bis(2-undecyltricosyl sulfate)
CID 101287567
calcium bis(2-tetradecylnonadecyl sulfate)
CID 101287671
calcium bis(2-hexadecylnonadecyl sulfate)
CID 101289257
potassium 2-tetradecyltricosyl sulfate
CID 101287683
calcium bis(2-hexylpentadecyl sulfate)
CID 101287263
calcium bis(2-icosyldocosyl sulfate)
CID 101289341
calcium bis(2-nonylpentadecyl sulfate)
CID 101287437

Frequently Asked Questions

What is the IUPAC name of sodium 2-nonadecyldocosyl sulfate?
The IUPAC name of sodium 2-nonadecyldocosyl sulfate (CID 101289328) is sodium 2-nonadecyldocosyl sulfate.
What is the SMILES notation for sodium 2-nonadecyldocosyl sulfate?
The canonical SMILES for sodium 2-nonadecyldocosyl sulfate is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-nonadecyldocosyl sulfate?
The InChIKey is XVMVIBNTMGNVFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H84O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(40-45-46(42,43)44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h41H,3-40H2,1-2H3,(H,42,43,44);/q;+1/p-1.
What are the key properties of sodium 2-nonadecyldocosyl sulfate?
sodium 2-nonadecyldocosyl sulfate has a molecular weight of 695.17 g/mol, XLogP of 11.56, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-nonadecyldocosyl sulfate is sourced from PubChem (CID 101289328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).