benzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium

C27H42NO2+ — CID 154393263

IUPACbenzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium
SMILESCC(C)(C)CC(C)(C)C[N+](C)(CCOCCOc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)23-28(6,21-24-13-9-7-10-14-24)17-18-29-19-20-30-25-15-11-8-12-16-25/h7-16H,17-23H2,1-6H3/q+1
InChIKeySKUYRWRICHXNAE-UHFFFAOYSA-N
MW412.64 g/mol
LogP6.19
Rot. Bonds12

About benzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium

benzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium (PubChem CID 154393263) has the molecular formula C27H42NO2+ and a molecular weight of 412.64 g/mol. Its IUPAC name is benzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium.

Molecular Properties

Compound Namebenzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium
PubChem CID154393263
Molecular FormulaC27H42NO2+
Molecular Weight412.64 g/mol
Exact Mass412.32
IUPAC Namebenzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium
SMILESCC(C)(C)CC(C)(C)C[N+](C)(CCOCCOc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)23-28(6,21-24-13-9-7-10-14-24)17-18-29-19-20-30-25-15-11-8-12-16-25/h7-16H,17-23H2,1-6H3/q+1
InChIKeySKUYRWRICHXNAE-UHFFFAOYSA-N
XLogP6.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 56.19
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

benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium
CID 134295314
benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide
CID 177328378
sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride
CID 173249788
benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium
CID 177328443
benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride
CID 141051108
benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium
CID 87594300
benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate
CID 86744670
azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride
CID 174918053
benzyl-dimethyl-(2-phenoxyethoxy)azanium
CID 57466456
benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride
CID 87246655
dibenzyl-methyl-(2-phenylmethoxyethyl)azanium
CID 3094084
benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium
CID 166866780

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium?
The IUPAC name of benzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium (CID 154393263) is benzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium.
What is the SMILES notation for benzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium?
The canonical SMILES for benzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium is CC(C)(C)CC(C)(C)C[N+](C)(CCOCCOc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium?
The InChIKey is SKUYRWRICHXNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)23-28(6,21-24-13-9-7-10-14-24)17-18-29-19-20-30-25-15-11-8-12-16-25/h7-16H,17-23H2,1-6H3/q+1.
What are the key properties of benzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium?
benzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium has a molecular weight of 412.64 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium is sourced from PubChem (CID 154393263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).