2-(octadecylamino)ethane-1,1-diol;hydrate

C20H45NO3 — CID 173098579

IUPAC2-(octadecylamino)ethane-1,1-diol;hydrate
SMILESCCCCCCCCCCCCCCCCCCNCC(O)O.O
InChIInChI=1S/C20H43NO2.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23;/h20-23H,2-19H2,1H3;1H2
InChIKeyBBGCYUIRSZKXSX-UHFFFAOYSA-N
MW347.58 g/mol
LogP4.32
Rot. Bonds19

About 2-(octadecylamino)ethane-1,1-diol;hydrate

2-(octadecylamino)ethane-1,1-diol;hydrate (PubChem CID 173098579) has the molecular formula C20H45NO3 and a molecular weight of 347.58 g/mol. Its IUPAC name is 2-(octadecylamino)ethane-1,1-diol;hydrate.

Molecular Properties

Compound Name2-(octadecylamino)ethane-1,1-diol;hydrate
PubChem CID173098579
Molecular FormulaC20H45NO3
Molecular Weight347.58 g/mol
Exact Mass347.34
IUPAC Name2-(octadecylamino)ethane-1,1-diol;hydrate
SMILESCCCCCCCCCCCCCCCCCCNCC(O)O.O
InChIInChI=1S/C20H43NO2.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23;/h20-23H,2-19H2,1H3;1H2
InChIKeyBBGCYUIRSZKXSX-UHFFFAOYSA-N
XLogP4.32
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.58
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(heptadecylamino)ethane-1,1-diol;hydrobromide
CID 175162321
2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol
CID 134360654
[2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
CID 78225533
(2S)-1-(hexadecylamino)propan-2-ol
CID 96570879
1-(pentylamino)propan-2-ol;hydrate
CID 173220039
ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol
CID 175316321
1-(octadecylamino)butan-2-ol
CID 174541083
1-(pentylamino)propan-2-ol
CID 3016247
(2R)-3-(dodecylamino)propane-1,2-diol
CID 98095014
(2S)-3-(dodecylamino)propane-1,2-diol
CID 98095013

Frequently Asked Questions

What is the IUPAC name of 2-(octadecylamino)ethane-1,1-diol;hydrate?
The IUPAC name of 2-(octadecylamino)ethane-1,1-diol;hydrate (CID 173098579) is 2-(octadecylamino)ethane-1,1-diol;hydrate.
What is the SMILES notation for 2-(octadecylamino)ethane-1,1-diol;hydrate?
The canonical SMILES for 2-(octadecylamino)ethane-1,1-diol;hydrate is CCCCCCCCCCCCCCCCCCNCC(O)O.O.
What is the InChIKey of 2-(octadecylamino)ethane-1,1-diol;hydrate?
The InChIKey is BBGCYUIRSZKXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NO2.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23;/h20-23H,2-19H2,1H3;1H2.
What are the key properties of 2-(octadecylamino)ethane-1,1-diol;hydrate?
2-(octadecylamino)ethane-1,1-diol;hydrate has a molecular weight of 347.58 g/mol, XLogP of 4.32, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadecylamino)ethane-1,1-diol;hydrate is sourced from PubChem (CID 173098579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).