1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine

C22H43N3O — CID 173461345

IUPAC1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine
SMILESCCCCCCCCCCCCCCC=CCN1CC[N+]([O-])=C1C(C)N
InChIInChI=1S/C22H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25(26)22(24)21(2)23/h16-17,21H,3-15,18-20,23H2,1-2H3
InChIKeyXPSQMEYFEPBHNK-UHFFFAOYSA-N
MW365.61 g/mol
LogP5.21
Rot. Bonds16

About 1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine

1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine (PubChem CID 173461345) has the molecular formula C22H43N3O and a molecular weight of 365.61 g/mol. Its IUPAC name is 1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine.

Molecular Properties

Compound Name1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine
PubChem CID173461345
Molecular FormulaC22H43N3O
Molecular Weight365.61 g/mol
Exact Mass365.34
IUPAC Name1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine
SMILESCCCCCCCCCCCCCCC=CCN1CC[N+]([O-])=C1C(C)N
InChIInChI=1S/C22H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25(26)22(24)21(2)23/h16-17,21H,3-15,18-20,23H2,1-2H3
InChIKeyXPSQMEYFEPBHNK-UHFFFAOYSA-N
XLogP5.21
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-dodec-4-en-2-amine
CID 55254669
2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine
CID 118218153
carbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine
CID 157225592
nonacos-7-ene
CID 71381021
(Z)-triacont-9-ene
CID 57484178
hexacont-21-ene
CID 54293076
pentacos-9-ene
CID 25201650
(Z)-heptadec-8-ene
CID 5352243
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300

Frequently Asked Questions

What is the IUPAC name of 1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine?
The IUPAC name of 1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine (CID 173461345) is 1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine.
What is the SMILES notation for 1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine?
The canonical SMILES for 1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine is CCCCCCCCCCCCCCC=CCN1CC[N+]([O-])=C1C(C)N.
What is the InChIKey of 1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine?
The InChIKey is XPSQMEYFEPBHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25(26)22(24)21(2)23/h16-17,21H,3-15,18-20,23H2,1-2H3.
What are the key properties of 1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine?
1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine has a molecular weight of 365.61 g/mol, XLogP of 5.21, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine is sourced from PubChem (CID 173461345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).