triazanium;dodecyl sulfate;ethanolate

C16H47N3O6S — CID 140986247

IUPACtriazanium;dodecyl sulfate;ethanolate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CC[O-].CC[O-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C12H26O4S.2C2H5O.3H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;2*1-2-3;;;/h2-12H2,1H3,(H,13,14,15);2*2H2,1H3;3*1H3/q;2*-1;;;/p+2
InChIKeyRKDMPJTXIVZHGD-UHFFFAOYSA-P
MW409.63 g/mol
LogP3.25
Rot. Bonds12

About triazanium;dodecyl sulfate;ethanolate

triazanium;dodecyl sulfate;ethanolate (PubChem CID 140986247) has the molecular formula C16H47N3O6S and a molecular weight of 409.63 g/mol. Its IUPAC name is triazanium;dodecyl sulfate;ethanolate.

Molecular Properties

Compound Nametriazanium;dodecyl sulfate;ethanolate
PubChem CID140986247
Molecular FormulaC16H47N3O6S
Molecular Weight409.63 g/mol
Exact Mass409.32
IUPAC Nametriazanium;dodecyl sulfate;ethanolate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CC[O-].CC[O-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C12H26O4S.2C2H5O.3H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;2*1-2-3;;;/h2-12H2,1H3,(H,13,14,15);2*2H2,1H3;3*1H3/q;2*-1;;;/p+2
InChIKeyRKDMPJTXIVZHGD-UHFFFAOYSA-P
XLogP3.25
TPSA222.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.63
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

pentaazanium;dodecyl sulfate;ethanolate
CID 140995378
copper(1+);dodecyl sulfate
CID 174360133
sodium hexyl sulfate
CID 23678858
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
magnesium bis(tricosyl sulfate)
CID 101286759
zinc octyl sulfate
CID 139716471

Frequently Asked Questions

What is the IUPAC name of triazanium;dodecyl sulfate;ethanolate?
The IUPAC name of triazanium;dodecyl sulfate;ethanolate (CID 140986247) is triazanium;dodecyl sulfate;ethanolate.
What is the SMILES notation for triazanium;dodecyl sulfate;ethanolate?
The canonical SMILES for triazanium;dodecyl sulfate;ethanolate is CCCCCCCCCCCCOS(=O)(=O)[O-].CC[O-].CC[O-].[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;dodecyl sulfate;ethanolate?
The InChIKey is RKDMPJTXIVZHGD-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H26O4S.2C2H5O.3H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;2*1-2-3;;;/h2-12H2,1H3,(H,13,14,15);2*2H2,1H3;3*1H3/q;2*-1;;;/p+2.
What are the key properties of triazanium;dodecyl sulfate;ethanolate?
triazanium;dodecyl sulfate;ethanolate has a molecular weight of 409.63 g/mol, XLogP of 3.25, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;dodecyl sulfate;ethanolate is sourced from PubChem (CID 140986247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).