dimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride

C27H42ClNO2 — CID 87268759

IUPACdimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride
SMILESCC(OCCOc1ccccc1)[N+](C)(C)Cc1ccc(C(C)(C)CC(C)(C)C)cc1.[Cl-]
InChIInChI=1S/C27H42NO2.ClH/c1-22(29-18-19-30-25-12-10-9-11-13-25)28(7,8)20-23-14-16-24(17-15-23)27(5,6)21-26(2,3)4;/h9-17,22H,18-21H2,1-8H3;1H/q+1;/p-1
InChIKeyUJQFPESNBGFXQU-UHFFFAOYSA-M
MW448.09 g/mol
LogP3.42
Rot. Bonds10

About dimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride

dimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride (PubChem CID 87268759) has the molecular formula C27H42ClNO2 and a molecular weight of 448.09 g/mol. Its IUPAC name is dimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride
PubChem CID87268759
Molecular FormulaC27H42ClNO2
Molecular Weight448.09 g/mol
Exact Mass447.29
IUPAC Namedimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride
SMILESCC(OCCOc1ccccc1)[N+](C)(C)Cc1ccc(C(C)(C)CC(C)(C)C)cc1.[Cl-]
InChIInChI=1S/C27H42NO2.ClH/c1-22(29-18-19-30-25-12-10-9-11-13-25)28(7,8)20-23-14-16-24(17-15-23)27(5,6)21-26(2,3)4;/h9-17,22H,18-21H2,1-8H3;1H/q+1;/p-1
InChIKeyUJQFPESNBGFXQU-UHFFFAOYSA-M
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.09
LogP ≤ 53.42
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

sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride
CID 173249788
2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride
CID 174237647
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
azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride
CID 174918053
[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
benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide
CID 177328378
benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate
CID 86744670
[4-(3-bromobutoxy)phenyl]methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide
CID 177328319
benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium
CID 134295314
1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243319
(4-hydroxyphenyl)methyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
CID 177328486

Frequently Asked Questions

What is the IUPAC name of dimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride?
The IUPAC name of dimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride (CID 87268759) is dimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride.
What is the SMILES notation for dimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride?
The canonical SMILES for dimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride is CC(OCCOc1ccccc1)[N+](C)(C)Cc1ccc(C(C)(C)CC(C)(C)C)cc1.[Cl-].
What is the InChIKey of dimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride?
The InChIKey is UJQFPESNBGFXQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H42NO2.ClH/c1-22(29-18-19-30-25-12-10-9-11-13-25)28(7,8)20-23-14-16-24(17-15-23)27(5,6)21-26(2,3)4;/h9-17,22H,18-21H2,1-8H3;1H/q+1;/p-1.
What are the key properties of dimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride?
dimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride has a molecular weight of 448.09 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride is sourced from PubChem (CID 87268759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).