benzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium

C33H50NO5+ — CID 134477428

IUPACbenzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium
SMILESCCC(C)(C)OCC(C)(COC(=O)C(C)(C)CC)C(=O)OCc1ccc(C[N+](C)(C)Cc2ccccc2)cc1
InChIInChI=1S/C33H50NO5/c1-10-31(3,4)29(35)38-24-33(7,25-39-32(5,6)11-2)30(36)37-23-28-19-17-27(18-20-28)22-34(8,9)21-26-15-13-12-14-16-26/h12-20H,10-11,21-25H2,1-9H3/q+1
InChIKeyQQYZSPAFVDFZSI-UHFFFAOYSA-N
MW540.77 g/mol
LogP6.70
Rot. Bonds15

About benzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium

benzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium (PubChem CID 134477428) has the molecular formula C33H50NO5+ and a molecular weight of 540.77 g/mol. Its IUPAC name is benzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium
PubChem CID134477428
Molecular FormulaC33H50NO5+
Molecular Weight540.77 g/mol
Exact Mass540.37
IUPAC Namebenzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium
SMILESCCC(C)(C)OCC(C)(COC(=O)C(C)(C)CC)C(=O)OCc1ccc(C[N+](C)(C)Cc2ccccc2)cc1
InChIInChI=1S/C33H50NO5/c1-10-31(3,4)29(35)38-24-33(7,25-39-32(5,6)11-2)30(36)37-23-28-19-17-27(18-20-28)22-34(8,9)21-26-15-13-12-14-16-26/h12-20H,10-11,21-25H2,1-9H3/q+1
InChIKeyQQYZSPAFVDFZSI-UHFFFAOYSA-N
XLogP6.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid
CID 123711022
benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
CID 23545031
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium
CID 59513253
3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid
CID 177101859
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 20764938
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279

Frequently Asked Questions

What is the IUPAC name of benzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium?
The IUPAC name of benzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium (CID 134477428) is benzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium.
What is the SMILES notation for benzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium?
The canonical SMILES for benzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium is CCC(C)(C)OCC(C)(COC(=O)C(C)(C)CC)C(=O)OCc1ccc(C[N+](C)(C)Cc2ccccc2)cc1.
What is the InChIKey of benzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium?
The InChIKey is QQYZSPAFVDFZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50NO5/c1-10-31(3,4)29(35)38-24-33(7,25-39-32(5,6)11-2)30(36)37-23-28-19-17-27(18-20-28)22-34(8,9)21-26-15-13-12-14-16-26/h12-20H,10-11,21-25H2,1-9H3/q+1.
What are the key properties of benzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium?
benzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium has a molecular weight of 540.77 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 134477428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).