dimethyl-octadecyl-(4-phenoxyphenyl)azanium

C32H52NO+ — CID 118035898

IUPACdimethyl-octadecyl-(4-phenoxyphenyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H52NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-33(2,3)30-25-27-32(28-26-30)34-31-23-20-19-21-24-31/h19-21,23-28H,4-18,22,29H2,1-3H3/q+1
InChIKeyXYTBZFKTXVVBRD-UHFFFAOYSA-N
MW466.77 g/mol
LogP10.31
Rot. Bonds20

About dimethyl-octadecyl-(4-phenoxyphenyl)azanium

dimethyl-octadecyl-(4-phenoxyphenyl)azanium (PubChem CID 118035898) has the molecular formula C32H52NO+ and a molecular weight of 466.77 g/mol. Its IUPAC name is dimethyl-octadecyl-(4-phenoxyphenyl)azanium.

Molecular Properties

Compound Namedimethyl-octadecyl-(4-phenoxyphenyl)azanium
PubChem CID118035898
Molecular FormulaC32H52NO+
Molecular Weight466.77 g/mol
Exact Mass466.40
IUPAC Namedimethyl-octadecyl-(4-phenoxyphenyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H52NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-33(2,3)30-25-27-32(28-26-30)34-31-23-20-19-21-24-31/h19-21,23-28H,4-18,22,29H2,1-3H3/q+1
InChIKeyXYTBZFKTXVVBRD-UHFFFAOYSA-N
XLogP10.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.77
LogP ≤ 510.31
H-Bond Donors ≤ 50
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'}

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Related Compounds

dimethyl-octyl-phenylazanium
CID 54404840
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741
dodecyl-dimethyl-phenylazanium hydroxide
CID 70585680
hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium
CID 101113439
bis(dimethyl-octadecyl-phenylazanium);sulfate
CID 67908951
diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide
CID 21316097
dimethyl-octadec-9-enyl-phenylazanium
CID 123303773
hexyl-dimethyl-(4-methylphenyl)azanium chloride
CID 20509090
trimethyl-(4-phenoxyphenyl)azanium
CID 122519825
octadecyl-tris(4-phenoxyphenyl)phosphanium
CID 102265785
methyl-phenyl-di(tridecyl)azanium
CID 90292596
ethene;nonoxybenzene;phenoxybenzene
CID 174749747

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-(4-phenoxyphenyl)azanium?
The IUPAC name of dimethyl-octadecyl-(4-phenoxyphenyl)azanium (CID 118035898) is dimethyl-octadecyl-(4-phenoxyphenyl)azanium.
What is the SMILES notation for dimethyl-octadecyl-(4-phenoxyphenyl)azanium?
The canonical SMILES for dimethyl-octadecyl-(4-phenoxyphenyl)azanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of dimethyl-octadecyl-(4-phenoxyphenyl)azanium?
The InChIKey is XYTBZFKTXVVBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-33(2,3)30-25-27-32(28-26-30)34-31-23-20-19-21-24-31/h19-21,23-28H,4-18,22,29H2,1-3H3/q+1.
What are the key properties of dimethyl-octadecyl-(4-phenoxyphenyl)azanium?
dimethyl-octadecyl-(4-phenoxyphenyl)azanium has a molecular weight of 466.77 g/mol, XLogP of 10.31, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-(4-phenoxyphenyl)azanium is sourced from PubChem (CID 118035898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).