sodium;dichloromethane;dodecane;dodecyl hydrogen sulfate

C25H53Cl2NaO4S — CID 175329405

IUPACsodium;dichloromethane;dodecane;dodecyl hydrogen sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.ClCCl.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H26O4S.C12H25.CH2Cl2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-5-7-9-11-12-10-8-6-4-2;2-1-3;/h2-12H2,1H3,(H,13,14,15);1,3-12H2,2H3;1H2;/q;-1;;+1
InChIKeyGBYNQPQAUQPFJL-UHFFFAOYSA-N
MW543.66 g/mol
LogP6.89
Rot. Bonds21

About sodium;dichloromethane;dodecane;dodecyl hydrogen sulfate

sodium;dichloromethane;dodecane;dodecyl hydrogen sulfate (PubChem CID 175329405) has the molecular formula C25H53Cl2NaO4S and a molecular weight of 543.66 g/mol. Its IUPAC name is sodium;dichloromethane;dodecane;dodecyl hydrogen sulfate.

Molecular Properties

Compound Namesodium;dichloromethane;dodecane;dodecyl hydrogen sulfate
PubChem CID175329405
Molecular FormulaC25H53Cl2NaO4S
Molecular Weight543.66 g/mol
Exact Mass542.29
IUPAC Namesodium;dichloromethane;dodecane;dodecyl hydrogen sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.ClCCl.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H26O4S.C12H25.CH2Cl2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-5-7-9-11-12-10-8-6-4-2;2-1-3;/h2-12H2,1H3,(H,13,14,15);1,3-12H2,2H3;1H2;/q;-1;;+1
InChIKeyGBYNQPQAUQPFJL-UHFFFAOYSA-N
XLogP6.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;dichloromethane;dodecane;dodecyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium;dodecyl hydrogen sulfate;propane
CID 175112057
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891
tridecyl hydrogen sulfate;hydrate
CID 88668618
butyl hydrogen sulfate;heptane
CID 175360663
sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid
CID 173144318

Frequently Asked Questions

What is the IUPAC name of sodium;dichloromethane;dodecane;dodecyl hydrogen sulfate?
The IUPAC name of sodium;dichloromethane;dodecane;dodecyl hydrogen sulfate (CID 175329405) is sodium;dichloromethane;dodecane;dodecyl hydrogen sulfate.
What is the SMILES notation for sodium;dichloromethane;dodecane;dodecyl hydrogen sulfate?
The canonical SMILES for sodium;dichloromethane;dodecane;dodecyl hydrogen sulfate is CCCCCCCCCCCCOS(=O)(=O)O.ClCCl.[CH2-]CCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;dichloromethane;dodecane;dodecyl hydrogen sulfate?
The InChIKey is GBYNQPQAUQPFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S.C12H25.CH2Cl2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-5-7-9-11-12-10-8-6-4-2;2-1-3;/h2-12H2,1H3,(H,13,14,15);1,3-12H2,2H3;1H2;/q;-1;;+1.
What are the key properties of sodium;dichloromethane;dodecane;dodecyl hydrogen sulfate?
sodium;dichloromethane;dodecane;dodecyl hydrogen sulfate has a molecular weight of 543.66 g/mol, XLogP of 6.89, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dichloromethane;dodecane;dodecyl hydrogen sulfate is sourced from PubChem (CID 175329405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).