[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium

C15H31NO4S — CID 139263699

IUPAC[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium
SMILESCC(C)=CCC[C@@H](C)C/C=C/COS(=O)(=O)[O-].C[NH+](C)C
InChIInChI=1S/C12H22O4S.C3H9N/c1-11(2)7-6-9-12(3)8-4-5-10-16-17(13,14)15;1-4(2)3/h4-5,7,12H,6,8-10H2,1-3H3,(H,13,14,15);1-3H3/b5-4+;/t12-;/m0./s1
InChIKeyNZRUTIUBJZXSDB-ZSHNDGMBSA-N
MW321.48 g/mol
LogP1.55
Rot. Bonds8

About [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium

[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium (PubChem CID 139263699) has the molecular formula C15H31NO4S and a molecular weight of 321.48 g/mol. Its IUPAC name is [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium.

Molecular Properties

Compound Name[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium
PubChem CID139263699
Molecular FormulaC15H31NO4S
Molecular Weight321.48 g/mol
Exact Mass321.20
IUPAC Name[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium
SMILESCC(C)=CCC[C@@H](C)C/C=C/COS(=O)(=O)[O-].C[NH+](C)C
InChIInChI=1S/C12H22O4S.C3H9N/c1-11(2)7-6-9-12(3)8-4-5-10-16-17(13,14)15;1-4(2)3/h4-5,7,12H,6,8-10H2,1-3H3,(H,13,14,15);1-3H3/b5-4+;/t12-;/m0./s1
InChIKeyNZRUTIUBJZXSDB-ZSHNDGMBSA-N
XLogP1.55
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium?
The IUPAC name of [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium (CID 139263699) is [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium.
What is the SMILES notation for [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium?
The canonical SMILES for [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium is CC(C)=CCC[C@@H](C)C/C=C/COS(=O)(=O)[O-].C[NH+](C)C.
What is the InChIKey of [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium?
The InChIKey is NZRUTIUBJZXSDB-ZSHNDGMBSA-N. The full InChI is InChI=1S/C12H22O4S.C3H9N/c1-11(2)7-6-9-12(3)8-4-5-10-16-17(13,14)15;1-4(2)3/h4-5,7,12H,6,8-10H2,1-3H3,(H,13,14,15);1-3H3/b5-4+;/t12-;/m0./s1.
What are the key properties of [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium?
[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium has a molecular weight of 321.48 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5R)-5,9-dimethyldeca-2,8-dienyl] sulfate;trimethylazanium is sourced from PubChem (CID 139263699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).