sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride

C27H43ClNNaO2+2 — CID 173249788

IUPACsodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.Cl.[Na+]
InChIInChI=1S/C27H42NO2.ClH.Na/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;;/h8-16H,17-22H2,1-7H3;1H;/q+1;;+1
InChIKeyGJRVEOCXQQIPSF-UHFFFAOYSA-N
MW472.09 g/mol
LogP3.50
Rot. Bonds11

About sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride

sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride (PubChem CID 173249788) has the molecular formula C27H43ClNNaO2+2 and a molecular weight of 472.09 g/mol. Its IUPAC name is sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride.

Molecular Properties

Compound Namesodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride
PubChem CID173249788
Molecular FormulaC27H43ClNNaO2+2
Molecular Weight472.09 g/mol
Exact Mass471.29
IUPAC Namesodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.Cl.[Na+]
InChIInChI=1S/C27H42NO2.ClH.Na/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;;/h8-16H,17-22H2,1-7H3;1H;/q+1;;+1
InChIKeyGJRVEOCXQQIPSF-UHFFFAOYSA-N
XLogP3.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.09
LogP ≤ 53.50
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

azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride
CID 174918053
benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate
CID 86744670
benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium
CID 134295314
(4-hydroxyphenyl)methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
CID 177328486
benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium
CID 87594300
[4-[(2-bromophenyl)methoxy]phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
CID 177328450
benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate
CID 14513259
[3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium
CID 177328589
[4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide
CID 177328319
benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide
CID 177328378
1-(2-phenylmethoxyethoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 58676284
benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium
CID 177328443

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride?
The IUPAC name of sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride (CID 173249788) is sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride.
What is the SMILES notation for sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride?
The canonical SMILES for sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride is CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.Cl.[Na+].
What is the InChIKey of sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride?
The InChIKey is GJRVEOCXQQIPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42NO2.ClH.Na/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;;/h8-16H,17-22H2,1-7H3;1H;/q+1;;+1.
What are the key properties of sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride?
sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride has a molecular weight of 472.09 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride is sourced from PubChem (CID 173249788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).