azanium dodecyl sulfate

C12H29NO4S — CID 16700

IUPACazanium dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C12H26O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);1H3
InChIKeyBTBJBAZGXNKLQC-UHFFFAOYSA-N
MW283.43 g/mol
LogP3.76
Rot. Bonds12

About azanium dodecyl sulfate

azanium dodecyl sulfate (PubChem CID 16700) has the molecular formula C12H29NO4S and a molecular weight of 283.43 g/mol. Its IUPAC name is azanium dodecyl sulfate.

Molecular Properties

Compound Nameazanium dodecyl sulfate
PubChem CID16700
Molecular FormulaC12H29NO4S
Molecular Weight283.43 g/mol
Exact Mass283.18
IUPAC Nameazanium dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C12H26O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);1H3
InChIKeyBTBJBAZGXNKLQC-UHFFFAOYSA-N
XLogP3.76
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.43
LogP ≤ 53.76
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 dodecyl sulfate?
The IUPAC name of azanium dodecyl sulfate (CID 16700) is azanium dodecyl sulfate.
What is the SMILES notation for azanium dodecyl sulfate?
The canonical SMILES for azanium dodecyl sulfate is CCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium dodecyl sulfate?
The InChIKey is BTBJBAZGXNKLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);1H3.
What are the key properties of azanium dodecyl sulfate?
azanium dodecyl sulfate has a molecular weight of 283.43 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium dodecyl sulfate is sourced from PubChem (CID 16700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).