dimethyl-octadec-9-enyl-phenylazanium

C26H46N+ — CID 123303773

IUPACdimethyl-octadec-9-enyl-phenylazanium
SMILESCCCCCCCCC=CCCCCCCCC[N+](C)(C)c1ccccc1
InChIInChI=1S/C26H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-27(2,3)26-23-20-19-21-24-26/h11-12,19-21,23-24H,4-10,13-18,22,25H2,1-3H3/q+1
InChIKeyPQRCFJKKWQYYNA-UHFFFAOYSA-N
MW372.66 g/mol
LogP8.29
Rot. Bonds17

About dimethyl-octadec-9-enyl-phenylazanium

dimethyl-octadec-9-enyl-phenylazanium (PubChem CID 123303773) has the molecular formula C26H46N+ and a molecular weight of 372.66 g/mol. Its IUPAC name is dimethyl-octadec-9-enyl-phenylazanium.

Molecular Properties

Compound Namedimethyl-octadec-9-enyl-phenylazanium
PubChem CID123303773
Molecular FormulaC26H46N+
Molecular Weight372.66 g/mol
Exact Mass372.36
IUPAC Namedimethyl-octadec-9-enyl-phenylazanium
SMILESCCCCCCCCC=CCCCCCCCC[N+](C)(C)c1ccccc1
InChIInChI=1S/C26H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-27(2,3)26-23-20-19-21-24-26/h11-12,19-21,23-24H,4-10,13-18,22,25H2,1-3H3/q+1
InChIKeyPQRCFJKKWQYYNA-UHFFFAOYSA-N
XLogP8.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.66
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dimethyl-octadec-9-enyl-phenylazanium 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

dimethyl-octyl-phenylazanium
CID 54404840
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741
dodecyl-dimethyl-phenylazanium hydroxide
CID 70585680
bis(dimethyl-octadecyl-phenylazanium);sulfate
CID 67908951
diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide
CID 21316097
hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium
CID 101113439
dimethyl-octadecyl-(4-phenoxyphenyl)azanium
CID 118035898
methyl-phenyl-di(tridecyl)azanium
CID 90292596
dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium
CID 88625479
methyl-dioctadecyl-phenylazanium chloride
CID 157489990
trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride
CID 71587378
bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride
CID 139678890

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadec-9-enyl-phenylazanium?
The IUPAC name of dimethyl-octadec-9-enyl-phenylazanium (CID 123303773) is dimethyl-octadec-9-enyl-phenylazanium.
What is the SMILES notation for dimethyl-octadec-9-enyl-phenylazanium?
The canonical SMILES for dimethyl-octadec-9-enyl-phenylazanium is CCCCCCCCC=CCCCCCCCC[N+](C)(C)c1ccccc1.
What is the InChIKey of dimethyl-octadec-9-enyl-phenylazanium?
The InChIKey is PQRCFJKKWQYYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-27(2,3)26-23-20-19-21-24-26/h11-12,19-21,23-24H,4-10,13-18,22,25H2,1-3H3/q+1.
What are the key properties of dimethyl-octadec-9-enyl-phenylazanium?
dimethyl-octadec-9-enyl-phenylazanium has a molecular weight of 372.66 g/mol, XLogP of 8.29, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadec-9-enyl-phenylazanium is sourced from PubChem (CID 123303773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).