azanium 8,8-dimethylnonyl sulfate

C11H27NO4S — CID 141355854

IUPACazanium 8,8-dimethylnonyl sulfate
SMILESCC(C)(C)CCCCCCCOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C11H24O4S.H3N/c1-11(2,3)9-7-5-4-6-8-10-15-16(12,13)14;/h4-10H2,1-3H3,(H,12,13,14);1H3
InChIKeyJCOPJAUPZRUVAE-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.23
Rot. Bonds8

About azanium 8,8-dimethylnonyl sulfate

azanium 8,8-dimethylnonyl sulfate (PubChem CID 141355854) has the molecular formula C11H27NO4S and a molecular weight of 269.41 g/mol. Its IUPAC name is azanium 8,8-dimethylnonyl sulfate.

Molecular Properties

Compound Nameazanium 8,8-dimethylnonyl sulfate
PubChem CID141355854
Molecular FormulaC11H27NO4S
Molecular Weight269.41 g/mol
Exact Mass269.17
IUPAC Nameazanium 8,8-dimethylnonyl sulfate
SMILESCC(C)(C)CCCCCCCOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C11H24O4S.H3N/c1-11(2,3)9-7-5-4-6-8-10-15-16(12,13)14;/h4-10H2,1-3H3,(H,12,13,14);1H3
InChIKeyJCOPJAUPZRUVAE-UHFFFAOYSA-N
XLogP3.23
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of azanium 8,8-dimethylnonyl sulfate?
The IUPAC name of azanium 8,8-dimethylnonyl sulfate (CID 141355854) is azanium 8,8-dimethylnonyl sulfate.
What is the SMILES notation for azanium 8,8-dimethylnonyl sulfate?
The canonical SMILES for azanium 8,8-dimethylnonyl sulfate is CC(C)(C)CCCCCCCOS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 8,8-dimethylnonyl sulfate?
The InChIKey is JCOPJAUPZRUVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O4S.H3N/c1-11(2,3)9-7-5-4-6-8-10-15-16(12,13)14;/h4-10H2,1-3H3,(H,12,13,14);1H3.
What are the key properties of azanium 8,8-dimethylnonyl sulfate?
azanium 8,8-dimethylnonyl sulfate has a molecular weight of 269.41 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 8,8-dimethylnonyl sulfate is sourced from PubChem (CID 141355854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).