azane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate

C24H51N3O5S — CID 88740977

IUPACazane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate
SMILESC1=NCCN1.CCCCCCCCCCCCCC/C=C/C(CCO)OS(=O)(=O)OCC.N
InChIInChI=1S/C21H42O5S.C3H6N2.H3N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-20-22)26-27(23,24)25-4-2;1-2-5-3-4-1;/h17-18,21-22H,3-16,19-20H2,1-2H3;3H,1-2H2,(H,4,5);1H3/b18-17+;;
InChIKeySCHIYYMSZBZOCX-QIKYXUGXSA-N
MW493.76 g/mol
LogP5.46
Rot. Bonds20

About azane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate

azane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate (PubChem CID 88740977) has the molecular formula C24H51N3O5S and a molecular weight of 493.76 g/mol. Its IUPAC name is azane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate.

Molecular Properties

Compound Nameazane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate
PubChem CID88740977
Molecular FormulaC24H51N3O5S
Molecular Weight493.76 g/mol
Exact Mass493.35
IUPAC Nameazane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate
SMILESC1=NCCN1.CCCCCCCCCCCCCC/C=C/C(CCO)OS(=O)(=O)OCC.N
InChIInChI=1S/C21H42O5S.C3H6N2.H3N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-20-22)26-27(23,24)25-4-2;1-2-5-3-4-1;/h17-18,21-22H,3-16,19-20H2,1-2H3;3H,1-2H2,(H,4,5);1H3/b18-17+;;
InChIKeySCHIYYMSZBZOCX-QIKYXUGXSA-N
XLogP5.46
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.76
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4,5-dihydro-1H-imidazole;2-dodec-1-enylbutanedioic acid
CID 174920951
4,5-dihydro-1H-imidazole;(Z)-octadec-9-enamide
CID 174834735
azane;ethyl heptatriacontan-19-yl sulfate
CID 175273797
3-(4,5-dihydroimidazol-1-ylamino)nonadec-4-en-1-ol
CID 70536122
ethyl hexadecan-4-yl sulfate
CID 174417730
(E)-3-methylundec-4-en-1-ol
CID 121006781
[(E)-2-hexyltetradec-3-enyl] hydrogen sulfate
CID 101289375
[(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate
CID 101289239
[(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate
CID 101288533
2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate
CID 101290670
[(E)-2-octyldocos-3-enyl] hydrogen sulfate
CID 101289011
2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate
CID 101290682

Frequently Asked Questions

What is the IUPAC name of azane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate?
The IUPAC name of azane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate (CID 88740977) is azane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate.
What is the SMILES notation for azane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate?
The canonical SMILES for azane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate is C1=NCCN1.CCCCCCCCCCCCCC/C=C/C(CCO)OS(=O)(=O)OCC.N.
What is the InChIKey of azane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate?
The InChIKey is SCHIYYMSZBZOCX-QIKYXUGXSA-N. The full InChI is InChI=1S/C21H42O5S.C3H6N2.H3N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-20-22)26-27(23,24)25-4-2;1-2-5-3-4-1;/h17-18,21-22H,3-16,19-20H2,1-2H3;3H,1-2H2,(H,4,5);1H3/b18-17+;;.
What are the key properties of azane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate?
azane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate has a molecular weight of 493.76 g/mol, XLogP of 5.46, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4,5-dihydro-1H-imidazole;ethyl [(E)-1-hydroxynonadec-4-en-3-yl] sulfate is sourced from PubChem (CID 88740977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).