benzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide

C32H54IN — CID 122182027

IUPACbenzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
SMILESC/C=C/C=C/C=C/C[N+](C)(CCCCCCCCCCCCCCCC)Cc1ccccc1.[I-]
InChIInChI=1S/C32H54N.HI/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-26-30-33(3,29-25-20-11-9-7-5-2)31-32-27-23-22-24-28-32;/h5,7,9,11,20,22-25,27-28H,4,6,8,10,12-19,21,26,29-31H2,1-3H3;1H/q+1;/p-1/b7-5+,11-9+,25-20+;
InChIKeyIANOBIXFYMVLII-DHOVXQBRSA-M
MW579.70 g/mol
LogP6.81
Rot. Bonds21

About benzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide

benzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide (PubChem CID 122182027) has the molecular formula C32H54IN and a molecular weight of 579.70 g/mol. Its IUPAC name is benzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide.

Molecular Properties

Compound Namebenzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
PubChem CID122182027
Molecular FormulaC32H54IN
Molecular Weight579.70 g/mol
Exact Mass579.33
IUPAC Namebenzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
SMILESC/C=C/C=C/C=C/C[N+](C)(CCCCCCCCCCCCCCCC)Cc1ccccc1.[I-]
InChIInChI=1S/C32H54N.HI/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-26-30-33(3,29-25-20-11-9-7-5-2)31-32-27-23-22-24-28-32;/h5,7,9,11,20,22-25,27-28H,4,6,8,10,12-19,21,26,29-31H2,1-3H3;1H/q+1;/p-1/b7-5+,11-9+,25-20+;
InChIKeyIANOBIXFYMVLII-DHOVXQBRSA-M
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze benzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide 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

benzyl-methyl-octadecyl-propylazanium
CID 158066807
benzyl-dodecyl-ethyl-methylazanium chloride
CID 22311759
benzyl-but-3-enyl-dodecyl-methylazanium chloride
CID 87157905
3-aminopropyl-benzyl-methyl-nonadecylazanium
CID 174609407
benzyl-(2-hydroxyethyl)-methyl-tetradecylazanium
CID 14068053
benzyl-dimethyl-octylazanium
CID 13741
tribenzyl(decyl)azanium iodide
CID 87778750
tribenzyl(heptyl)azanium iodide
CID 87777653
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium
CID 70003563
benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride
CID 139647824
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719

Frequently Asked Questions

What is the IUPAC name of benzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
The IUPAC name of benzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide (CID 122182027) is benzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide.
What is the SMILES notation for benzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
The canonical SMILES for benzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide is C/C=C/C=C/C=C/C[N+](C)(CCCCCCCCCCCCCCCC)Cc1ccccc1.[I-].
What is the InChIKey of benzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
The InChIKey is IANOBIXFYMVLII-DHOVXQBRSA-M. The full InChI is InChI=1S/C32H54N.HI/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-26-30-33(3,29-25-20-11-9-7-5-2)31-32-27-23-22-24-28-32;/h5,7,9,11,20,22-25,27-28H,4,6,8,10,12-19,21,26,29-31H2,1-3H3;1H/q+1;/p-1/b7-5+,11-9+,25-20+;.
What are the key properties of benzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide?
benzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide has a molecular weight of 579.70 g/mol, XLogP of 6.81, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-hexadecyl-methyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide is sourced from PubChem (CID 122182027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).