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

C28H42NO5- — CID 86744670

IUPACbenzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.O=C([O-])[O-]
InChIInChI=1S/C27H42NO2.CH2O3/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;2-1(3)4/h8-16H,17-22H2,1-7H3;(H2,2,3,4)/q+1;/p-2
InChIKeyACJNVAXIWQVDOM-UHFFFAOYSA-L
MW472.65 g/mol
LogP3.63
Rot. Bonds11

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

benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate (PubChem CID 86744670) has the molecular formula C28H42NO5- and a molecular weight of 472.65 g/mol. Its IUPAC name is benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate.

Molecular Properties

Compound Namebenzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate
PubChem CID86744670
Molecular FormulaC28H42NO5-
Molecular Weight472.65 g/mol
Exact Mass472.31
IUPAC Namebenzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.O=C([O-])[O-]
InChIInChI=1S/C27H42NO2.CH2O3/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;2-1(3)4/h8-16H,17-22H2,1-7H3;(H2,2,3,4)/q+1;/p-2
InChIKeyACJNVAXIWQVDOM-UHFFFAOYSA-L
XLogP3.63
TPSA81.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

sodium;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;hydrochloride
CID 173249788
azane;benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;phenol;chloride;hydrochloride
CID 174918053
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-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;dodecyl sulfate
CID 14513259
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
[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 benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate?
The IUPAC name of benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate (CID 86744670) is benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate.
What is the SMILES notation for benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate?
The canonical SMILES for benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate is CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.O=C([O-])[O-].
What is the InChIKey of benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate?
The InChIKey is ACJNVAXIWQVDOM-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H42NO2.CH2O3/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;2-1(3)4/h8-16H,17-22H2,1-7H3;(H2,2,3,4)/q+1;/p-2.
What are the key properties of benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate?
benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate has a molecular weight of 472.65 g/mol, XLogP of 3.63, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate is sourced from PubChem (CID 86744670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).