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

C105H178N6O12+6 — CID 159190252

IUPAC2-(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
SMILESCCCC[N+](CC)(CCC)CCOC(=O)C12CC3CC(CC(C3)C1)C2.CCCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CCC[N+](CC)(CCC)CCOC(=O)C12CC3CC(CC(C3)C1)C2.CCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CC[N+](CC)(CC)CCOC(=O)c1ccccc1.C[N+](C)(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C22H40NO2.C21H38NO2.C18H30NO2.C17H28NO2.C15H24NO2.C12H18NO2/c1-4-7-9-23(6-3,8-5-2)10-11-25-21(24)22-15-18-12-19(16-22)14-20(13-18)17-22;1-4-7-22(6-3,8-5-2)9-10-24-20(23)21-14-17-11-18(15-21)13-19(12-17)16-21;1-4-7-14-19(6-3,13-5-2)15-16-21-18(20)17-11-9-8-10-12-17;1-4-12-18(6-3,13-5-2)14-15-20-17(19)16-10-8-7-9-11-16;1-4-16(5-2,6-3)12-13-18-15(17)14-10-8-7-9-11-14;1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h18-20H,4-17H2,1-3H3;17-19H,4-16H2,1-3H3;8-12H,4-7,13-16H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;7-11H,4-6,12-13H2,1-3H3;4-8H,9-10H2,1-3H3/q6*+1
InChIKeyKNZMHQLPXWMKCC-UHFFFAOYSA-N
MW1716.61 g/mol
LogP20.86
Rot. Bonds49

About 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

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 (PubChem CID 159190252) has the molecular formula C105H178N6O12+6 and a molecular weight of 1716.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID159190252
Molecular FormulaC105H178N6O12+6
Molecular Weight1716.61 g/mol
Exact Mass1715.35
IUPAC Name2-(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
SMILESCCCC[N+](CC)(CCC)CCOC(=O)C12CC3CC(CC(C3)C1)C2.CCCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CCC[N+](CC)(CCC)CCOC(=O)C12CC3CC(CC(C3)C1)C2.CCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CC[N+](CC)(CC)CCOC(=O)c1ccccc1.C[N+](C)(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C22H40NO2.C21H38NO2.C18H30NO2.C17H28NO2.C15H24NO2.C12H18NO2/c1-4-7-9-23(6-3,8-5-2)10-11-25-21(24)22-15-18-12-19(16-22)14-20(13-18)17-22;1-4-7-22(6-3,8-5-2)9-10-24-20(23)21-14-17-11-18(15-21)13-19(12-17)16-21;1-4-7-14-19(6-3,13-5-2)15-16-21-18(20)17-11-9-8-10-12-17;1-4-12-18(6-3,13-5-2)14-15-20-17(19)16-10-8-7-9-11-16;1-4-16(5-2,6-3)12-13-18-15(17)14-10-8-7-9-11-14;1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h18-20H,4-17H2,1-3H3;17-19H,4-16H2,1-3H3;8-12H,4-7,13-16H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;7-11H,4-6,12-13H2,1-3H3;4-8H,9-10H2,1-3H3/q6*+1
InChIKeyKNZMHQLPXWMKCC-UHFFFAOYSA-N
XLogP20.86
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds49
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001716.61
LogP ≤ 520.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;ethyl-[2-(naphthalene-2-carbonyloxy)ethyl]-dipropylazanium;triethyl-[2-(naphthalene-2-carbonyloxy)ethyl]azanium;trimethyl-[2-(naphthalene-2-carbonyloxy)ethyl]azanium
CID 167553483
bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;bis(2-benzoyloxyethyl(trimethyl)azanium);methanamine;methanol;nitromethane
CID 160589246
bis(2-benzoyloxyethyl-butyl-ethyl-propylazanium);2-benzoyloxyethyl-ethyl-dipropylazanium;bis(2-benzoyloxyethyl(triethyl)azanium);bis(2-benzoyloxyethyl(trimethyl)azanium);bromomethane;methanamine;nitromethane
CID 157448023
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
butyl-ethyl-[2-(naphthalene-1-carbonyloxy)ethyl]-propylazanium;butyl-ethyl-[2-(naphthalene-2-carbonyloxy)ethyl]-propylazanium;ethyl-[2-(naphthalene-1-carbonyloxy)ethyl]-dipropylazanium;ethyl-[2-(naphthalene-2-carbonyloxy)ethyl]-dipropylazanium;triethyl-[2-(naphthalene-1-carbonyloxy)ethyl]azanium;trimethyl-[2-(naphthalene-1-carbonyloxy)ethyl]azanium
CID 161261398
bis(2-benzoyloxyethyl(trimethyl)azanium);butyl-[2-(dimethylcarbamoylsulfanyl)ethyl]-ethyl-propylazanium;butyl-ethyl-[2-(methylcarbamoylsulfanyl)ethyl]-propylazanium;2-(dimethylcarbamoylsulfanyl)ethyl-ethyl-dipropylazanium;2-(dimethylcarbamoylsulfanyl)ethyl-triethylazanium;2-(dimethylcarbamoylsulfanyl)ethyl-trimethylazanium;ethane;ethyl-[2-(methylcarbamoylsulfanyl)ethyl]-dipropylazanium;triethyl-[2-(methylcarbamoylsulfanyl)ethyl]azanium;trimethyl-[2-(methylcarbamoylsulfanyl)ethyl]azanium
CID 160653469
butyl-ethyl-[2-[4-(methoxymethyl)benzoyl]oxyethyl]-propylazanium
CID 135134407
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethyl-butyl-[3-[5-[2-(butyl-ethyl-propylazaniumyl)ethoxycarbonyl]-2-adamantyl]propyl]-ethylazanium
CID 167055910
2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide
CID 70628153
butyl-[2-(2,3-dihydro-1H-indene-1-carbonyloxy)ethyl]-ethyl-propylazanium;2-(2,3-dihydro-1H-indene-1-carbonyloxy)ethyl-ethyl-dipropylazanium;2-(2,3-dihydro-1H-indene-1-carbonyloxy)ethyl-triethylazanium;2-(2,3-dihydro-1H-indene-1-carbonyloxy)ethyl-trimethylazanium;2-(9H-fluorene-9-carbonyloxy)ethyl-trimethylazanium;triethyl-[2-(9H-fluorene-9-carbonyloxy)ethyl]azanium
CID 159512259
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
2-butanoyloxyethyl-butyl-ethyl-propylazanium;2-butanoyloxyethyl-ethyl-dipropylazanium;butyl-ethyl-(2-pentanoyloxyethyl)-propylazanium;ethyl-(2-pentanoyloxyethyl)-dipropylazanium;triethyl(2-pentanoyloxyethyl)azanium;trimethyl(2-pentanoyloxyethyl)azanium
CID 164959500

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[N+](CC)(CCC)CCOC(=O)C12CC3CC(CC(C3)C1)C2.CCCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CCC[N+](CC)(CCC)CCOC(=O)C12CC3CC(CC(C3)C1)C2.CCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CC[N+](CC)(CC)CCOC(=O)c1ccccc1.C[N+](C)(C)CCOC(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is KNZMHQLPXWMKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40NO2.C21H38NO2.C18H30NO2.C17H28NO2.C15H24NO2.C12H18NO2/c1-4-7-9-23(6-3,8-5-2)10-11-25-21(24)22-15-18-12-19(16-22)14-20(13-18)17-22;1-4-7-22(6-3,8-5-2)9-10-24-20(23)21-14-17-11-18(15-21)13-19(12-17)16-21;1-4-7-14-19(6-3,13-5-2)15-16-21-18(20)17-11-9-8-10-12-17;1-4-12-18(6-3,13-5-2)14-15-20-17(19)16-10-8-7-9-11-16;1-4-16(5-2,6-3)12-13-18-15(17)14-10-8-7-9-11-14;1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h18-20H,4-17H2,1-3H3;17-19H,4-16H2,1-3H3;8-12H,4-7,13-16H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;7-11H,4-6,12-13H2,1-3H3;4-8H,9-10H2,1-3H3/q6*+1.
What are the key properties of 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?
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 has a molecular weight of 1716.61 g/mol, XLogP of 20.86, 49 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159190252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).