sodium;9-methanidyloctadecane;sulfuric acid

C19H41NaO4S — CID 174994475

IUPACsodium;9-methanidyloctadecane;sulfuric acid
SMILESO=S(=O)(O)O.[CH2-]C(CCCCCCCC)CCCCCCCCC.[Na+]
InChIInChI=1S/C19H39.Na.H2O4S/c1-4-6-8-10-12-14-16-18-19(3)17-15-13-11-9-7-5-2;;1-5(2,3)4/h19H,3-18H2,1-2H3;;(H2,1,2,3,4)/q-1;+1;
InChIKeyOWCIZTCOVZGGOJ-UHFFFAOYSA-N
MW388.59 g/mol
LogP3.68
Rot. Bonds15

About sodium;9-methanidyloctadecane;sulfuric acid

sodium;9-methanidyloctadecane;sulfuric acid (PubChem CID 174994475) has the molecular formula C19H41NaO4S and a molecular weight of 388.59 g/mol. Its IUPAC name is sodium;9-methanidyloctadecane;sulfuric acid.

Molecular Properties

Compound Namesodium;9-methanidyloctadecane;sulfuric acid
PubChem CID174994475
Molecular FormulaC19H41NaO4S
Molecular Weight388.59 g/mol
Exact Mass388.26
IUPAC Namesodium;9-methanidyloctadecane;sulfuric acid
SMILESO=S(=O)(O)O.[CH2-]C(CCCCCCCC)CCCCCCCCC.[Na+]
InChIInChI=1S/C19H39.Na.H2O4S/c1-4-6-8-10-12-14-16-18-19(3)17-15-13-11-9-7-5-2;;1-5(2,3)4/h19H,3-18H2,1-2H3;;(H2,1,2,3,4)/q-1;+1;
InChIKeyOWCIZTCOVZGGOJ-UHFFFAOYSA-N
XLogP3.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;9-methanidyloctadecane;sulfuric acid?
The IUPAC name of sodium;9-methanidyloctadecane;sulfuric acid (CID 174994475) is sodium;9-methanidyloctadecane;sulfuric acid.
What is the SMILES notation for sodium;9-methanidyloctadecane;sulfuric acid?
The canonical SMILES for sodium;9-methanidyloctadecane;sulfuric acid is O=S(=O)(O)O.[CH2-]C(CCCCCCCC)CCCCCCCCC.[Na+].
What is the InChIKey of sodium;9-methanidyloctadecane;sulfuric acid?
The InChIKey is OWCIZTCOVZGGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39.Na.H2O4S/c1-4-6-8-10-12-14-16-18-19(3)17-15-13-11-9-7-5-2;;1-5(2,3)4/h19H,3-18H2,1-2H3;;(H2,1,2,3,4)/q-1;+1;.
What are the key properties of sodium;9-methanidyloctadecane;sulfuric acid?
sodium;9-methanidyloctadecane;sulfuric acid has a molecular weight of 388.59 g/mol, XLogP of 3.68, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;9-methanidyloctadecane;sulfuric acid is sourced from PubChem (CID 174994475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).