pentaazanium;dodecyl sulfate;ethanolate

C20H65N5O8S — CID 140995378

IUPACpentaazanium;dodecyl sulfate;ethanolate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CC[O-].CC[O-].CC[O-].CC[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C12H26O4S.4C2H5O.5H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;4*1-2-3;;;;;/h2-12H2,1H3,(H,13,14,15);4*2H2,1H3;5*1H3/q;4*-1;;;;;/p+4
InChIKeyYAWXJNMAGZSEBI-UHFFFAOYSA-R
MW535.83 g/mol
LogP2.73
Rot. Bonds12

About pentaazanium;dodecyl sulfate;ethanolate

pentaazanium;dodecyl sulfate;ethanolate (PubChem CID 140995378) has the molecular formula C20H65N5O8S and a molecular weight of 535.83 g/mol. Its IUPAC name is pentaazanium;dodecyl sulfate;ethanolate.

Molecular Properties

Compound Namepentaazanium;dodecyl sulfate;ethanolate
PubChem CID140995378
Molecular FormulaC20H65N5O8S
Molecular Weight535.83 g/mol
Exact Mass535.46
IUPAC Namepentaazanium;dodecyl sulfate;ethanolate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CC[O-].CC[O-].CC[O-].CC[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C12H26O4S.4C2H5O.5H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;4*1-2-3;;;;;/h2-12H2,1H3,(H,13,14,15);4*2H2,1H3;5*1H3/q;4*-1;;;;;/p+4
InChIKeyYAWXJNMAGZSEBI-UHFFFAOYSA-R
XLogP2.73
TPSA341.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.83
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

triazanium;dodecyl sulfate;ethanolate
CID 140986247
calcium nonyl sulfate
CID 101286747
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
copper(1+);dodecyl sulfate
CID 174360133
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
potassium decyl sulfate
CID 23673657
magnesium bis(tricosyl sulfate)
CID 101286759
zinc octyl sulfate
CID 139716471

Frequently Asked Questions

What is the IUPAC name of pentaazanium;dodecyl sulfate;ethanolate?
The IUPAC name of pentaazanium;dodecyl sulfate;ethanolate (CID 140995378) is pentaazanium;dodecyl sulfate;ethanolate.
What is the SMILES notation for pentaazanium;dodecyl sulfate;ethanolate?
The canonical SMILES for pentaazanium;dodecyl sulfate;ethanolate is CCCCCCCCCCCCOS(=O)(=O)[O-].CC[O-].CC[O-].CC[O-].CC[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].
What is the InChIKey of pentaazanium;dodecyl sulfate;ethanolate?
The InChIKey is YAWXJNMAGZSEBI-UHFFFAOYSA-R. The full InChI is InChI=1S/C12H26O4S.4C2H5O.5H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;4*1-2-3;;;;;/h2-12H2,1H3,(H,13,14,15);4*2H2,1H3;5*1H3/q;4*-1;;;;;/p+4.
What are the key properties of pentaazanium;dodecyl sulfate;ethanolate?
pentaazanium;dodecyl sulfate;ethanolate has a molecular weight of 535.83 g/mol, XLogP of 2.73, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentaazanium;dodecyl sulfate;ethanolate is sourced from PubChem (CID 140995378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).