3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine

C23H46N3+ — CID 54025089

IUPAC3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine
SMILESCCCCCCCCCCCCCCC=CC(C)(CCN)[N+]1=CNCC1
InChIInChI=1S/C23H45N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(2,18-19-24)26-21-20-25-22-26/h16-17,22H,3-15,18-21,24H2,1-2H3/p+1
InChIKeyLBQCAXSDTGYDPD-UHFFFAOYSA-O
MW364.64 g/mol
LogP5.39
Rot. Bonds17

About 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine

3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine (PubChem CID 54025089) has the molecular formula C23H46N3+ and a molecular weight of 364.64 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine
PubChem CID54025089
Molecular FormulaC23H46N3+
Molecular Weight364.64 g/mol
Exact Mass364.37
IUPAC Name3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine
SMILESCCCCCCCCCCCCCCC=CC(C)(CCN)[N+]1=CNCC1
InChIInChI=1S/C23H45N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(2,18-19-24)26-21-20-25-22-26/h16-17,22H,3-15,18-21,24H2,1-2H3/p+1
InChIKeyLBQCAXSDTGYDPD-UHFFFAOYSA-O
XLogP5.39
TPSA41.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.64
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine 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

(Z)-triacont-9-en-1-amine
CID 139626552
hexadec-4-en-1-amine
CID 123939288
(Z)-hexacos-9-en-1-amine
CID 139899136
(9Z,27Z)-hexatriaconta-9,27-dien-1-amine
CID 150821100
(Z)-tetradec-7-en-1-amine
CID 10680019
hexatriacont-9-en-1-amine
CID 154086335
octadec-9-en-1-amine
CID 8219
henicos-9-en-1-amine
CID 154097370
hexacos-7-en-1-amine
CID 54386716
3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride
CID 70272813
(12E,15E)-henicosa-12,15-dien-1-amine
CID 139349324
(9E,12E)-octadeca-9,12-dien-1-amine
CID 6504752

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine (CID 54025089) is 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine is CCCCCCCCCCCCCCC=CC(C)(CCN)[N+]1=CNCC1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine?
The InChIKey is LBQCAXSDTGYDPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H45N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(2,18-19-24)26-21-20-25-22-26/h16-17,22H,3-15,18-21,24H2,1-2H3/p+1.
What are the key properties of 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine?
3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine has a molecular weight of 364.64 g/mol, XLogP of 5.39, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine is sourced from PubChem (CID 54025089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).