(3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium

C27H50NO2+ — CID 90678944

IUPAC(3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H50NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(2,3)24-25-20-21-26(29-4)27(23-25)30-5/h20-21,23H,6-19,22,24H2,1-5H3/q+1
InChIKeyJXFXCYIYBHCTRF-UHFFFAOYSA-N
MW420.70 g/mol
LogP7.76
Rot. Bonds19

About (3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium

(3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium (PubChem CID 90678944) has the molecular formula C27H50NO2+ and a molecular weight of 420.70 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium
PubChem CID90678944
Molecular FormulaC27H50NO2+
Molecular Weight420.70 g/mol
Exact Mass420.38
IUPAC Name(3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H50NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(2,3)24-25-20-21-26(29-4)27(23-25)30-5/h20-21,23H,6-19,22,24H2,1-5H3/q+1
InChIKeyJXFXCYIYBHCTRF-UHFFFAOYSA-N
XLogP7.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.70
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 101420836
(3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium
CID 164708028
dodecyl-dimethyl-(naphthalen-2-ylmethyl)azanium
CID 54360495
hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10169550
decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10461558
dodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride
CID 11965227
(4-chlorophenyl)methyl-dimethyl-octylazanium
CID 23275563
dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride
CID 87759405
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
dodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride
CID 15571082
(4-chlorophenyl)methyl-dimethyl-octylazanium chloride
CID 23275562

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium?
The IUPAC name of (3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium (CID 90678944) is (3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium?
The InChIKey is JXFXCYIYBHCTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(2,3)24-25-20-21-26(29-4)27(23-25)30-5/h20-21,23H,6-19,22,24H2,1-5H3/q+1.
What are the key properties of (3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium?
(3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium has a molecular weight of 420.70 g/mol, XLogP of 7.76, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium is sourced from PubChem (CID 90678944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).