azanium;dodecyl sulfate;oxirane

C14H33NO5S — CID 161253028

IUPACazanium;dodecyl sulfate;oxirane
SMILESC1CO1.CCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C12H26O4S.C2H4O.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-2-3-1;/h2-12H2,1H3,(H,13,14,15);1-2H2;1H3
InChIKeyVBNHVAULMDZKRS-UHFFFAOYSA-N
MW327.49 g/mol
LogP3.78
Rot. Bonds12

About azanium;dodecyl sulfate;oxirane

azanium;dodecyl sulfate;oxirane (PubChem CID 161253028) has the molecular formula C14H33NO5S and a molecular weight of 327.49 g/mol. Its IUPAC name is azanium;dodecyl sulfate;oxirane.

Molecular Properties

Compound Nameazanium;dodecyl sulfate;oxirane
PubChem CID161253028
Molecular FormulaC14H33NO5S
Molecular Weight327.49 g/mol
Exact Mass327.21
IUPAC Nameazanium;dodecyl sulfate;oxirane
SMILESC1CO1.CCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C12H26O4S.C2H4O.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-2-3-1;/h2-12H2,1H3,(H,13,14,15);1-2H2;1H3
InChIKeyVBNHVAULMDZKRS-UHFFFAOYSA-N
XLogP3.78
TPSA115.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

pentaazanium;dodecyl sulfate;ethanolate
CID 140995378
triazanium;dodecyl sulfate;ethanolate
CID 140986247
potassium decyl sulfate
CID 23673657
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770
calcium nonyl sulfate
CID 101286747
sodium heptacosyl sulfate
CID 155090064
disodium bis(hexadecyl sulfate)
CID 10394875
copper(1+);dodecyl sulfate
CID 174360133
sodium hexyl sulfate
CID 23678858
magnesium bis(tricosyl sulfate)
CID 101286759

Frequently Asked Questions

What is the IUPAC name of azanium;dodecyl sulfate;oxirane?
The IUPAC name of azanium;dodecyl sulfate;oxirane (CID 161253028) is azanium;dodecyl sulfate;oxirane.
What is the SMILES notation for azanium;dodecyl sulfate;oxirane?
The canonical SMILES for azanium;dodecyl sulfate;oxirane is C1CO1.CCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium;dodecyl sulfate;oxirane?
The InChIKey is VBNHVAULMDZKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S.C2H4O.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-2-3-1;/h2-12H2,1H3,(H,13,14,15);1-2H2;1H3.
What are the key properties of azanium;dodecyl sulfate;oxirane?
azanium;dodecyl sulfate;oxirane has a molecular weight of 327.49 g/mol, XLogP of 3.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;dodecyl sulfate;oxirane is sourced from PubChem (CID 161253028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).