2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol

C20H41NO2 — CID 10472029

IUPAC2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol
SMILES[3H]C([3H])(O)C(N)(C=C)C([3H])(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C20H41NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)20(21,4-2)18-22/h4,19,22-23H,2-3,5-18,21H2,1H3/i18T2,19T
InChIKeyGXQPHLCSPCUPNE-GCBUQYJZSA-N
MW333.58 g/mol
LogP4.70
Rot. Bonds17

About 2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol

2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol (PubChem CID 10472029) has the molecular formula C20H41NO2 and a molecular weight of 333.58 g/mol. Its IUPAC name is 2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol
PubChem CID10472029
Molecular FormulaC20H41NO2
Molecular Weight333.58 g/mol
Exact Mass333.34
IUPAC Name2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol
SMILES[3H]C([3H])(O)C(N)(C=C)C([3H])(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C20H41NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)20(21,4-2)18-22/h4,19,22-23H,2-3,5-18,21H2,1H3/i18T2,19T
InChIKeyGXQPHLCSPCUPNE-GCBUQYJZSA-N
XLogP4.70
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.58
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-Amino-2-ethenyl-3-hydroxyoctadecyl) dihydrogen phosphate
CID 10092821
2-Amino-2-ethenyloctadecane-1,3-diol
CID 19927065
(E)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,14-triol
CID 21849305
2-amino-2-[(E)-octadec-9-enyl]propane-1,3-diol;hydrochloride
CID 21849557
2-Amino-2-(1,12-dihydroxy-4-octadecenyl)-1,3-propanediol
CID 53764294
2-Amino-2-octadec-9-enylpropane-1,3-diol
CID 54365112
2-Amino-2-octadec-9-enylpropane-1,3-diol;hydrochloride
CID 73848578
(Z,7R)-18-amino-18-butyldocos-9-en-7-ol
CID 87396164
(Z,7R)-18-amino-18-propylhenicos-9-en-7-ol
CID 87396169
(Z,7R)-18-amino-18-ethylicos-9-en-7-ol
CID 87396240
(Z,7R)-18-amino-18-methylnonadec-9-en-7-ol
CID 87396371
2-Amino-2-ethenyloctadecane-1,3-diol;phosphoric acid
CID 88416781

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol?
The IUPAC name of 2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol (CID 10472029) is 2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol.
What is the SMILES notation for 2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol?
The canonical SMILES for 2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol is [3H]C([3H])(O)C(N)(C=C)C([3H])(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol?
The InChIKey is GXQPHLCSPCUPNE-GCBUQYJZSA-N. The full InChI is InChI=1S/C20H41NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)20(21,4-2)18-22/h4,19,22-23H,2-3,5-18,21H2,1H3/i18T2,19T.
What are the key properties of 2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol?
2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol has a molecular weight of 333.58 g/mol, XLogP of 4.70, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethenyl-1,1,3-tritritiooctadecane-1,3-diol is sourced from PubChem (CID 10472029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).