2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide

C60H120BrNO11 — CID 157473548

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC.CCCCCCCCCCCCCCCCCC[N+](CC)(CC)CCOC(=O)C(C)(C)CC.[Br-]
InChIInChI=1S/C30H62NO2.C14H26O4.C9H18O3.C7H14O2.BrH/c1-7-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(9-3,10-4)27-28-33-29(32)30(5,6)8-2;1-7-13(3,4)11(15)17-9-10-18-12(16)14(5,6)8-2;1-5-9(2,3)8(10)12-7-6-11-4;1-5-7(2,3)6(8)9-4;/h7-28H2,1-6H3;7-10H2,1-6H3;5-7H2,1-4H3;5H2,1-4H3;1H/q+1;;;;/p-1
InChIKeyDBXKEGMMRRHMIR-UHFFFAOYSA-M
MW1111.52 g/mol
LogP12.24
Rot. Bonds38

About 2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide

2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide (PubChem CID 157473548) has the molecular formula C60H120BrNO11 and a molecular weight of 1111.52 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
PubChem CID157473548
Molecular FormulaC60H120BrNO11
Molecular Weight1111.52 g/mol
Exact Mass1109.80
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC.CCCCCCCCCCCCCCCCCC[N+](CC)(CC)CCOC(=O)C(C)(C)CC.[Br-]
InChIInChI=1S/C30H62NO2.C14H26O4.C9H18O3.C7H14O2.BrH/c1-7-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(9-3,10-4)27-28-33-29(32)30(5,6)8-2;1-7-13(3,4)11(15)17-9-10-18-12(16)14(5,6)8-2;1-5-9(2,3)8(10)12-7-6-11-4;1-5-7(2,3)6(8)9-4;/h7-28H2,1-6H3;7-10H2,1-6H3;5-7H2,1-4H3;5H2,1-4H3;1H/q+1;;;;/p-1
InChIKeyDBXKEGMMRRHMIR-UHFFFAOYSA-M
XLogP12.24
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.52
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
tridecyl 2,2-dimethylbutanoate
CID 59651442
pentyl 2,2-dimethylbutanoate
CID 59940538
diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139884591
2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride
CID 14625534
3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 157271346
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium
CID 157324966
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
CID 23545031
methane;methyl 2,2-dimethylbutanoate
CID 161256043
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide
CID 10100815

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide (CID 157473548) is 2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC.CCCCCCCCCCCCCCCCCC[N+](CC)(CC)CCOC(=O)C(C)(C)CC.[Br-].
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide?
The InChIKey is DBXKEGMMRRHMIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H62NO2.C14H26O4.C9H18O3.C7H14O2.BrH/c1-7-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(9-3,10-4)27-28-33-29(32)30(5,6)8-2;1-7-13(3,4)11(15)17-9-10-18-12(16)14(5,6)8-2;1-5-9(2,3)8(10)12-7-6-11-4;1-5-7(2,3)6(8)9-4;/h7-28H2,1-6H3;7-10H2,1-6H3;5-7H2,1-4H3;5H2,1-4H3;1H/q+1;;;;/p-1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide?
2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide has a molecular weight of 1111.52 g/mol, XLogP of 12.24, 38 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide is sourced from PubChem (CID 157473548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).