2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane

C94H162N6O16+6 — CID 161482053

IUPAC2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane
SMILESCC(C)(C)C.CC(C)C.CCCC.CCCCC.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.C[N+](C)(C)CCOC(=O)c1ccccc1.C[N+](C)(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C14H26NO4.C14H20NO4.4C12H18NO2.2C5H12.2C4H10/c2*1-15(2,3)9-10-18-13(16)11-19-14(17)12-7-5-4-6-8-12;4*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;1-4(2)3;1-3-4-2/h12H,4-11H2,1-3H3;4-8H,9-11H2,1-3H3;4*4-8H,9-10H2,1-3H3;1-4H3;3-5H2,1-2H3;4H,1-3H3;3-4H2,1-2H3/q6*+1;;;;
InChIKeyWEMLNSSLORQYNP-UHFFFAOYSA-N
MW1632.36 g/mol
LogP16.37
Rot. Bonds31

About 2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane

2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane (PubChem CID 161482053) has the molecular formula C94H162N6O16+6 and a molecular weight of 1632.36 g/mol. Its IUPAC name is 2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane.

Molecular Properties

Compound Name2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane
PubChem CID161482053
Molecular FormulaC94H162N6O16+6
Molecular Weight1632.36 g/mol
Exact Mass1631.20
IUPAC Name2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane
SMILESCC(C)(C)C.CC(C)C.CCCC.CCCCC.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.C[N+](C)(C)CCOC(=O)c1ccccc1.C[N+](C)(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C14H26NO4.C14H20NO4.4C12H18NO2.2C5H12.2C4H10/c2*1-15(2,3)9-10-18-13(16)11-19-14(17)12-7-5-4-6-8-12;4*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;1-4(2)3;1-3-4-2/h12H,4-11H2,1-3H3;4-8H,9-11H2,1-3H3;4*4-8H,9-10H2,1-3H3;1-4H3;3-5H2,1-2H3;4H,1-3H3;3-4H2,1-2H3/q6*+1;;;;
InChIKeyWEMLNSSLORQYNP-UHFFFAOYSA-N
XLogP16.37
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001632.36
LogP ≤ 516.37
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-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane with MolForge

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Related Compounds

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
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
(111C)butyl benzoate
CID 11994383
butyl-[2-(cyclopentanecarbonyloxy)ethyl]-ethyl-propylazanium;2-(cyclohexanecarbonyloxy)ethyl-triethylazanium;2-(cyclohexanecarbonyloxy)ethyl-trimethylazanium;2-(cyclopentanecarbonyloxy)ethyl-ethyl-dipropylazanium;2-(cyclopentanecarbonyloxy)ethyl-triethylazanium;2-(cyclopentanecarbonyloxy)ethyl-trimethylazanium
CID 159610142
CID 172820816
CID 172820816
CID 162308343
CID 162308343
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride
CID 11268752
bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane
CID 160589246
2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide
CID 166356566
methanol;pentyl benzoate
CID 175222419

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane?
The IUPAC name of 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) is 2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane.
What is the SMILES notation for 2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane?
The canonical SMILES for 2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane is CC(C)(C)C.CC(C)C.CCCC.CCCCC.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.C[N+](C)(C)CCOC(=O)c1ccccc1.C[N+](C)(C)CCOC(=O)c1ccccc1.
What is the InChIKey of 2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane?
The InChIKey is WEMLNSSLORQYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26NO4.C14H20NO4.4C12H18NO2.2C5H12.2C4H10/c2*1-15(2,3)9-10-18-13(16)11-19-14(17)12-7-5-4-6-8-12;4*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;1-4(2)3;1-3-4-2/h12H,4-11H2,1-3H3;4-8H,9-11H2,1-3H3;4*4-8H,9-10H2,1-3H3;1-4H3;3-5H2,1-2H3;4H,1-3H3;3-4H2,1-2H3/q6*+1;;;;.
What are the key properties of 2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane?
2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane has a molecular weight of 1632.36 g/mol, XLogP of 16.37, 31 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane is sourced from PubChem (CID 161482053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).