azanium 2-octadecan-9-yloxyethyl sulfate

C20H45NO5S — CID 118576701

IUPACazanium 2-octadecan-9-yloxyethyl sulfate
SMILESCCCCCCCCCC(CCCCCCCC)OCCOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C20H42O5S.H3N/c1-3-5-7-9-11-13-15-17-20(16-14-12-10-8-6-4-2)24-18-19-25-26(21,22)23;/h20H,3-19H2,1-2H3,(H,21,22,23);1H3
InChIKeyKVWCPXXLBJAYCA-UHFFFAOYSA-N
MW411.65 g/mol
LogP6.12
Rot. Bonds20

About azanium 2-octadecan-9-yloxyethyl sulfate

azanium 2-octadecan-9-yloxyethyl sulfate (PubChem CID 118576701) has the molecular formula C20H45NO5S and a molecular weight of 411.65 g/mol. Its IUPAC name is azanium 2-octadecan-9-yloxyethyl sulfate.

Molecular Properties

Compound Nameazanium 2-octadecan-9-yloxyethyl sulfate
PubChem CID118576701
Molecular FormulaC20H45NO5S
Molecular Weight411.65 g/mol
Exact Mass411.30
IUPAC Nameazanium 2-octadecan-9-yloxyethyl sulfate
SMILESCCCCCCCCCC(CCCCCCCC)OCCOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C20H42O5S.H3N/c1-3-5-7-9-11-13-15-17-20(16-14-12-10-8-6-4-2)24-18-19-25-26(21,22)23;/h20H,3-19H2,1-2H3,(H,21,22,23);1H3
InChIKeyKVWCPXXLBJAYCA-UHFFFAOYSA-N
XLogP6.12
TPSA112.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.65
LogP ≤ 56.12
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'}

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Related Compounds

2-[2-(2-octadecan-9-yloxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 118576673
sodium 2-(2-tridecan-2-yloxyethoxy)ethyl sulfate
CID 118608280
3-methyldecyl sulfate
CID 24796516
disodium;20-sulfonatooxyicosan-5-yl sulfate
CID 23426304
sodium 4-methyldodecyl sulfate
CID 58340697
pentaazanium;dodecyl sulfate;ethanolate
CID 140995378
triazanium;dodecyl sulfate;ethanolate
CID 140986247
disodium bis(hexadecyl sulfate)
CID 10394875
potassium decyl sulfate
CID 23673657
cobalt(2+);dodecyl sulfate
CID 87268751
sodium tetradecyl sulfate
CID 23665770
sodium pentadecyl sulfate
CID 23700089

Frequently Asked Questions

What is the IUPAC name of azanium 2-octadecan-9-yloxyethyl sulfate?
The IUPAC name of azanium 2-octadecan-9-yloxyethyl sulfate (CID 118576701) is azanium 2-octadecan-9-yloxyethyl sulfate.
What is the SMILES notation for azanium 2-octadecan-9-yloxyethyl sulfate?
The canonical SMILES for azanium 2-octadecan-9-yloxyethyl sulfate is CCCCCCCCCC(CCCCCCCC)OCCOS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-octadecan-9-yloxyethyl sulfate?
The InChIKey is KVWCPXXLBJAYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O5S.H3N/c1-3-5-7-9-11-13-15-17-20(16-14-12-10-8-6-4-2)24-18-19-25-26(21,22)23;/h20H,3-19H2,1-2H3,(H,21,22,23);1H3.
What are the key properties of azanium 2-octadecan-9-yloxyethyl sulfate?
azanium 2-octadecan-9-yloxyethyl sulfate has a molecular weight of 411.65 g/mol, XLogP of 6.12, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-octadecan-9-yloxyethyl sulfate is sourced from PubChem (CID 118576701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).