sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid

C36H80NNaO5S — CID 173144318

IUPACsodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid
SMILESCCCCCCCCCCCCOCCCCCCCCCCCC.N.O=S(=O)(O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C24H50O.C12H25.H3N.Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;;;1-5(2,3)4/h3-24H2,1-2H3;1,3-12H2,2H3;1H3;;(H2,1,2,3,4)/q;-1;;+1;
InChIKeyWBLUGYXNNHAYLI-UHFFFAOYSA-N
MW662.10 g/mol
LogP10.10
Rot. Bonds31

About sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid

sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid (PubChem CID 173144318) has the molecular formula C36H80NNaO5S and a molecular weight of 662.10 g/mol. Its IUPAC name is sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid.

Molecular Properties

Compound Namesodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid
PubChem CID173144318
Molecular FormulaC36H80NNaO5S
Molecular Weight662.10 g/mol
Exact Mass661.57
IUPAC Namesodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid
SMILESCCCCCCCCCCCCOCCCCCCCCCCCC.N.O=S(=O)(O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C24H50O.C12H25.H3N.Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;;;1-5(2,3)4/h3-24H2,1-2H3;1,3-12H2,2H3;1H3;;(H2,1,2,3,4)/q;-1;;+1;
InChIKeyWBLUGYXNNHAYLI-UHFFFAOYSA-N
XLogP10.10
TPSA118.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.10
LogP ≤ 510.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid?
The IUPAC name of sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid (CID 173144318) is sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid.
What is the SMILES notation for sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid?
The canonical SMILES for sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid is CCCCCCCCCCCCOCCCCCCCCCCCC.N.O=S(=O)(O)O.[CH2-]CCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid?
The InChIKey is WBLUGYXNNHAYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O.C12H25.H3N.Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;;;1-5(2,3)4/h3-24H2,1-2H3;1,3-12H2,2H3;1H3;;(H2,1,2,3,4)/q;-1;;+1;.
What are the key properties of sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid?
sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid has a molecular weight of 662.10 g/mol, XLogP of 10.10, 31 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid is sourced from PubChem (CID 173144318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).