2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride

C22H47ClN2O4 — CID 159834862

IUPAC2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride
SMILESCCC(C)(C)C(=O)OCCN(C(C)C)C(C)C.CCC(C)(C)C(=O)OCC[NH3+].[Cl-]
InChIInChI=1S/C14H29NO2.C8H17NO2.ClH/c1-8-14(6,7)13(16)17-10-9-15(11(2)3)12(4)5;1-4-8(2,3)7(10)11-6-5-9;/h11-12H,8-10H2,1-7H3;4-6,9H2,1-3H3;1H
InChIKeyAOVZNGSNSRNKPR-UHFFFAOYSA-N
MW439.08 g/mol
LogP0.30
Rot. Bonds11

About 2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride

2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride (PubChem CID 159834862) has the molecular formula C22H47ClN2O4 and a molecular weight of 439.08 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride
PubChem CID159834862
Molecular FormulaC22H47ClN2O4
Molecular Weight439.08 g/mol
Exact Mass438.32
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride
SMILESCCC(C)(C)C(=O)OCCN(C(C)C)C(C)C.CCC(C)(C)C(=O)OCC[NH3+].[Cl-]
InChIInChI=1S/C14H29NO2.C8H17NO2.ClH/c1-8-14(6,7)13(16)17-10-9-15(11(2)3)12(4)5;1-4-8(2,3)7(10)11-6-5-9;/h11-12H,8-10H2,1-7H3;4-6,9H2,1-3H3;1H
InChIKeyAOVZNGSNSRNKPR-UHFFFAOYSA-N
XLogP0.30
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.08
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride with MolForge

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Related Compounds

2-[di(propan-2-yl)amino]ethyl 2,2-dimethylpropanoate
CID 134213072
2-[di(propan-2-yl)amino]ethyl 2,3-dimethyl-2-propylpentanoate;ethane
CID 142590782
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338
2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate
CID 90710467
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
2-methylsulfonylethyl 2,2-dimethylbutanoate
CID 118346136
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 160765535
2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride (CID 159834862) is 2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride is CCC(C)(C)C(=O)OCCN(C(C)C)C(C)C.CCC(C)(C)C(=O)OCC[NH3+].[Cl-].
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride?
The InChIKey is AOVZNGSNSRNKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2.C8H17NO2.ClH/c1-8-14(6,7)13(16)17-10-9-15(11(2)3)12(4)5;1-4-8(2,3)7(10)11-6-5-9;/h11-12H,8-10H2,1-7H3;4-6,9H2,1-3H3;1H.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride?
2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride has a molecular weight of 439.08 g/mol, XLogP of 0.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethylazanium;2-[di(propan-2-yl)amino]ethyl 2,2-dimethylbutanoate;chloride is sourced from PubChem (CID 159834862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).