2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane

C80H136N5O16+5 — CID 161111753

IUPAC2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane
SMILESCC(C)(C)C.CCCCC.C[N+](C)(C)CCOC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2.C[N+](C)(C)CCOC(=O)COC(=O)C1CCCCC1.C[N+](C)(C)CCOC(=O)COC(=O)c1ccccc1.C[N+](C)(C)CCOC(=O)c1ccccc1.C[N+](C)(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C18H30NO4.C14H26NO4.C14H20NO4.2C12H18NO2.2C5H12/c1-19(2,3)4-5-22-16(20)12-23-17(21)18-9-13-6-14(10-18)8-15(7-13)11-18;2*1-15(2,3)9-10-18-13(16)11-19-14(17)12-7-5-4-6-8-12;2*1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;1-5(2,3)4;1-3-5-4-2/h13-15H,4-12H2,1-3H3;12H,4-11H2,1-3H3;4-8H,9-11H2,1-3H3;2*4-8H,9-10H2,1-3H3;1-4H3;3-5H2,1-2H3/q5*+1;;
InChIKeyUJTYAFKORDONRP-UHFFFAOYSA-N
MW1423.99 g/mol
LogP11.80
Rot. Bonds28

About 2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane

2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane (PubChem CID 161111753) has the molecular formula C80H136N5O16+5 and a molecular weight of 1423.99 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane.

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane
PubChem CID161111753
Molecular FormulaC80H136N5O16+5
Molecular Weight1423.99 g/mol
Exact Mass1423.00
IUPAC Name2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane
SMILESCC(C)(C)C.CCCCC.C[N+](C)(C)CCOC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2.C[N+](C)(C)CCOC(=O)COC(=O)C1CCCCC1.C[N+](C)(C)CCOC(=O)COC(=O)c1ccccc1.C[N+](C)(C)CCOC(=O)c1ccccc1.C[N+](C)(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C18H30NO4.C14H26NO4.C14H20NO4.2C12H18NO2.2C5H12/c1-19(2,3)4-5-22-16(20)12-23-17(21)18-9-13-6-14(10-18)8-15(7-13)11-18;2*1-15(2,3)9-10-18-13(16)11-19-14(17)12-7-5-4-6-8-12;2*1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;1-5(2,3)4;1-3-5-4-2/h13-15H,4-12H2,1-3H3;12H,4-11H2,1-3H3;4-8H,9-11H2,1-3H3;2*4-8H,9-10H2,1-3H3;1-4H3;3-5H2,1-2H3/q5*+1;;
InChIKeyUJTYAFKORDONRP-UHFFFAOYSA-N
XLogP11.80
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.99
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane with MolForge

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Related Compounds

2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane
CID 161482053
2-(adamantane-1-carbonyloxy)ethyl-butyl-ethyl-propylazanium;2-(adamantane-1-carbonyloxy)ethyl-ethyl-dipropylazanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium
CID 159190252
2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;heptakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2,2-dimethylpropane;ethane;2-methylpropane;pentane;propane;trimethyl-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyethyl]azanium
CID 164958973
tris[2-(adamantane-1-carbonyloxy)ethyl]azanium;tris(2-benzoyloxyethyl)azanium;tris[2-(cyclohexanecarbonyloxy)ethyl]azanium;tris(2-ethoxyethyl)azanium;tris[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]azanium;tris[2-(methoxymethoxy)ethyl]azanium
CID 161147542
2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;triethyl(2-phenylmethoxyethyl)azanium;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;trimethyl(2-phenylmethoxyethyl)azanium;trimethyl-[2-(prop-2-enoylamino)ethyl]azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;trimethyl(3-prop-2-enoyloxypropyl)azanium
CID 157365140
(111C)butyl benzoate
CID 11994383
2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide
CID 70628153
CID 172820816
CID 172820816
CID 162308343
CID 162308343
[2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate
CID 170100618
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775

Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane?
The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane (CID 161111753) is 2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane.
What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane?
The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane is CC(C)(C)C.CCCCC.C[N+](C)(C)CCOC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2.C[N+](C)(C)CCOC(=O)COC(=O)C1CCCCC1.C[N+](C)(C)CCOC(=O)COC(=O)c1ccccc1.C[N+](C)(C)CCOC(=O)c1ccccc1.C[N+](C)(C)CCOC(=O)c1ccccc1.
What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane?
The InChIKey is UJTYAFKORDONRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO4.C14H26NO4.C14H20NO4.2C12H18NO2.2C5H12/c1-19(2,3)4-5-22-16(20)12-23-17(21)18-9-13-6-14(10-18)8-15(7-13)11-18;2*1-15(2,3)9-10-18-13(16)11-19-14(17)12-7-5-4-6-8-12;2*1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;1-5(2,3)4;1-3-5-4-2/h13-15H,4-12H2,1-3H3;12H,4-11H2,1-3H3;4-8H,9-11H2,1-3H3;2*4-8H,9-10H2,1-3H3;1-4H3;3-5H2,1-2H3/q5*+1;;.
What are the key properties of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane?
2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane has a molecular weight of 1423.99 g/mol, XLogP of 11.80, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;bis(2-benzoyloxyethyl(trimethyl)azanium);2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;pentane is sourced from PubChem (CID 161111753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).