acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium

C38H74N2O2+2 — CID 173275100

IUPACacetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
SMILESCC(=O)O.CCCCCCCCCCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCCCCCCCCCC)cc1
InChIInChI=1S/C36H70N2.C2H4O2/c1-7-9-11-13-15-17-19-21-23-25-31-37(3,4)33-35-27-29-36(30-28-35)34-38(5,6)32-26-24-22-20-18-16-14-12-10-8-2;1-2(3)4/h27-30H,7-26,31-34H2,1-6H3;1H3,(H,3,4)/q+2;
InChIKeyCACHZJWSXPUYAX-UHFFFAOYSA-N
MW591.02 g/mol
LogP10.77
Rot. Bonds26

About acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium

acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium (PubChem CID 173275100) has the molecular formula C38H74N2O2+2 and a molecular weight of 591.02 g/mol. Its IUPAC name is acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium.

Molecular Properties

Compound Nameacetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
PubChem CID173275100
Molecular FormulaC38H74N2O2+2
Molecular Weight591.02 g/mol
Exact Mass590.57
IUPAC Nameacetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
SMILESCC(=O)O.CCCCCCCCCCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCCCCCCCCCC)cc1
InChIInChI=1S/C36H70N2.C2H4O2/c1-7-9-11-13-15-17-19-21-23-25-31-37(3,4)33-35-27-29-36(30-28-35)34-38(5,6)32-26-24-22-20-18-16-14-12-10-8-2;1-2(3)4/h27-30H,7-26,31-34H2,1-6H3;1H3,(H,3,4)/q+2;
InChIKeyCACHZJWSXPUYAX-UHFFFAOYSA-N
XLogP10.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.02
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium 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

(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
CID 102045081
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10169550
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10461558
benzyl-dimethyl-octadecylazanium;sulfuric acid
CID 87837990
bis(benzyl-dodecyl-dimethylazanium);butanedioate
CID 118659054

Frequently Asked Questions

What is the IUPAC name of acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium?
The IUPAC name of acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium (CID 173275100) is acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium.
What is the SMILES notation for acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium?
The canonical SMILES for acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium is CC(=O)O.CCCCCCCCCCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCCCCCCCCCC)cc1.
What is the InChIKey of acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium?
The InChIKey is CACHZJWSXPUYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N2.C2H4O2/c1-7-9-11-13-15-17-19-21-23-25-31-37(3,4)33-35-27-29-36(30-28-35)34-38(5,6)32-26-24-22-20-18-16-14-12-10-8-2;1-2(3)4/h27-30H,7-26,31-34H2,1-6H3;1H3,(H,3,4)/q+2;.
What are the key properties of acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium?
acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium has a molecular weight of 591.02 g/mol, XLogP of 10.77, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 173275100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).