benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride

C26H48ClNO2 — CID 139647824

IUPACbenzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(CCCC(OC)OC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C26H48NO2.ClH/c1-5-6-7-8-9-10-11-12-13-17-22-27(2,23-18-21-26(28-3)29-4)24-25-19-15-14-16-20-25;/h14-16,19-20,26H,5-13,17-18,21-24H2,1-4H3;1H/q+1;/p-1
InChIKeyIXCNTZKIPUWIMU-UHFFFAOYSA-M
MW442.13 g/mol
LogP3.96
Rot. Bonds19

About benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride

benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride (PubChem CID 139647824) has the molecular formula C26H48ClNO2 and a molecular weight of 442.13 g/mol. Its IUPAC name is benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride.

Molecular Properties

Compound Namebenzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride
PubChem CID139647824
Molecular FormulaC26H48ClNO2
Molecular Weight442.13 g/mol
Exact Mass441.34
IUPAC Namebenzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(CCCC(OC)OC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C26H48NO2.ClH/c1-5-6-7-8-9-10-11-12-13-17-22-27(2,23-18-21-26(28-3)29-4)24-25-19-15-14-16-20-25;/h14-16,19-20,26H,5-13,17-18,21-24H2,1-4H3;1H/q+1;/p-1
InChIKeyIXCNTZKIPUWIMU-UHFFFAOYSA-M
XLogP3.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.13
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-methyl-octadecyl-propylazanium
CID 158066807
benzyl-dodecyl-ethyl-methylazanium chloride
CID 22311759
3-aminopropyl-benzyl-methyl-nonadecylazanium
CID 174609407
benzyl-(2-hydroxyethyl)-methyl-tetradecylazanium
CID 14068053
benzyl-but-3-enyl-dodecyl-methylazanium chloride
CID 87157905
benzyl-heptyl-dimethylazanium chloride
CID 23274918
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium
CID 139990602
benzyl-dimethyl-octylazanium
CID 13741
benzyl-methyl-octyl-propan-2-ylazanium chloride
CID 162516687

Frequently Asked Questions

What is the IUPAC name of benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride?
The IUPAC name of benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride (CID 139647824) is benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride.
What is the SMILES notation for benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride?
The canonical SMILES for benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride is CCCCCCCCCCCC[N+](C)(CCCC(OC)OC)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride?
The InChIKey is IXCNTZKIPUWIMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H48NO2.ClH/c1-5-6-7-8-9-10-11-12-13-17-22-27(2,23-18-21-26(28-3)29-4)24-25-19-15-14-16-20-25;/h14-16,19-20,26H,5-13,17-18,21-24H2,1-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride?
benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride has a molecular weight of 442.13 g/mol, XLogP of 3.96, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride is sourced from PubChem (CID 139647824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).