ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol

C24H53NO6S — CID 175316321

IUPACethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCCCNCC(O)O.CCOS(=O)(=O)O
InChIInChI=1S/C22H47NO2.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22(24)25;1-2-6-7(3,4)5/h22-25H,2-21H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyPBUHGSZHHHFAKO-UHFFFAOYSA-N
MW483.76 g/mol
LogP5.75
Rot. Bonds23

About ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol

ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol (PubChem CID 175316321) has the molecular formula C24H53NO6S and a molecular weight of 483.76 g/mol. Its IUPAC name is ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol.

Molecular Properties

Compound Nameethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol
PubChem CID175316321
Molecular FormulaC24H53NO6S
Molecular Weight483.76 g/mol
Exact Mass483.36
IUPAC Nameethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCCCNCC(O)O.CCOS(=O)(=O)O
InChIInChI=1S/C22H47NO2.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22(24)25;1-2-6-7(3,4)5/h22-25H,2-21H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyPBUHGSZHHHFAKO-UHFFFAOYSA-N
XLogP5.75
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.76
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(hexadecylamino)ethane-1,1-diol
CID 87604065
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
2-(octadecylamino)ethane-1,1-diol;hydrate
CID 173098579
2-(heptadecylamino)ethane-1,1-diol;hydrobromide
CID 175162321
2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol
CID 134360654
dodecan-2-amine;ethyl hydrogen sulfate
CID 173229278
ethyl hydrogen sulfate
CID 6004
(2S)-1-(hexadecylamino)propan-2-ol
CID 96570879
[2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
CID 78225533
sodium;1-(dodecylamino)propane-2-sulfonic acid;hydride
CID 173386884
(2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol)
CID 173363677
1-(octadecylamino)butan-2-ol
CID 174541083

Frequently Asked Questions

What is the IUPAC name of ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol?
The IUPAC name of ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol (CID 175316321) is ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol.
What is the SMILES notation for ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol?
The canonical SMILES for ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol is CCCCCCCCCCCCCCCCCCCCNCC(O)O.CCOS(=O)(=O)O.
What is the InChIKey of ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol?
The InChIKey is PBUHGSZHHHFAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO2.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22(24)25;1-2-6-7(3,4)5/h22-25H,2-21H2,1H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol?
ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol has a molecular weight of 483.76 g/mol, XLogP of 5.75, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol is sourced from PubChem (CID 175316321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).