tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride

C160H353Cl4N14O31+3 — CID 158734136

IUPACtris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride
SMILESC.C.C.C.C.C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)OCCN(C)C.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC1C[N+](C)(C)CC1CC.CCC1C[N+](C)(C)CC1CC.CCC1C[N+](C)(C)CC1CC.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/4C12H26N2O.C10H21NO2.3C10H22N.3C7H14O3.2C5H11NO.7C5H10O2.6CH4.4ClH/c4*1-7-12(2,3)11(15)13-9-8-10-14(4,5)6;1-6-10(2,3)9(12)13-8-7-11(4)5;3*1-5-9-7-11(3,4)8-10(9)6-2;3*1-3-6(2)7(9)10-5-4-8;9*1-3-4(2)5(6)7;;;;;;;;;;/h4*7-10H2,1-6H3;6-8H2,1-5H3;3*9-10H,5-8H2,1-4H3;3*6,8H,3-5H2,1-2H3;2*4H,3H2,1-2H3,(H2,6,7);7*4H,3H2,1-2H3,(H,6,7);6*1H4;4*1H/q;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;
InChIKeyOKUOGQKMJNHWJK-UHFFFAOYSA-N
MW3111.46 g/mol
LogP16.85
Rot. Bonds65

About tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride

tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride (PubChem CID 158734136) has the molecular formula C160H353Cl4N14O31+3 and a molecular weight of 3111.46 g/mol. Its IUPAC name is tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride.

Molecular Properties

Compound Nametris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride
PubChem CID158734136
Molecular FormulaC160H353Cl4N14O31+3
Molecular Weight3111.46 g/mol
Exact Mass3107.52
IUPAC Nametris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride
SMILESC.C.C.C.C.C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)OCCN(C)C.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC1C[N+](C)(C)CC1CC.CCC1C[N+](C)(C)CC1CC.CCC1C[N+](C)(C)CC1CC.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/4C12H26N2O.C10H21NO2.3C10H22N.3C7H14O3.2C5H11NO.7C5H10O2.6CH4.4ClH/c4*1-7-12(2,3)11(15)13-9-8-10-14(4,5)6;1-6-10(2,3)9(12)13-8-7-11(4)5;3*1-5-9-7-11(3,4)8-10(9)6-2;3*1-3-6(2)7(9)10-5-4-8;9*1-3-4(2)5(6)7;;;;;;;;;;/h4*7-10H2,1-6H3;6-8H2,1-5H3;3*9-10H,5-8H2,1-4H3;3*6,8H,3-5H2,1-2H3;2*4H,3H2,1-2H3,(H2,6,7);7*4H,3H2,1-2H3,(H,6,7);6*1H4;4*1H/q;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;
InChIKeyOKUOGQKMJNHWJK-UHFFFAOYSA-N
XLogP16.85
TPSA632.81 Ų
H-Bond Donors16
H-Bond Acceptors25
Rotatable Bonds65
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003111.46
LogP ≤ 516.85
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1025

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'}

Analyze tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride 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

3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;octakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-hydroxyethyl 2-methylbutanoate;tetrakis(2-methylbutanamide);nonakis(2-methylbutanoic acid);octahydrochloride
CID 158202453
bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;bis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanamide;bis(2-methylbutanoic acid);dichloride
CID 158965046
bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride
CID 160559917
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid
CID 161253185
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium
CID 91013466
N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride
CID 161170441
3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane
CID 159216345
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate
CID 159089434
butyl 2-methylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methylbutanoic acid;10-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 158225780
butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide
CID 159185914
hexasodium;bis(3-[3-[(3-carboxy-2-methylbutanoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate);tris(3-chloropropane-1-sulfonate);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;4-[3-(dimethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid;N-[3-(dimethylamino)propyl]-2-methylbutanamide;bis(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);bis(3-[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]propane-1-sulfonate);tris(oxathiolane 2,2-dioxide);chloride;dihydrochloride
CID 162136838
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide
CID 91448235

Frequently Asked Questions

What is the IUPAC name of tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride?
The IUPAC name of tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride (CID 158734136) is tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride.
What is the SMILES notation for tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride?
The canonical SMILES for tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride is C.C.C.C.C.C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)OCCN(C)C.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC1C[N+](C)(C)CC1CC.CCC1C[N+](C)(C)CC1CC.CCC1C[N+](C)(C)CC1CC.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride?
The InChIKey is OKUOGQKMJNHWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H26N2O.C10H21NO2.3C10H22N.3C7H14O3.2C5H11NO.7C5H10O2.6CH4.4ClH/c4*1-7-12(2,3)11(15)13-9-8-10-14(4,5)6;1-6-10(2,3)9(12)13-8-7-11(4)5;3*1-5-9-7-11(3,4)8-10(9)6-2;3*1-3-6(2)7(9)10-5-4-8;9*1-3-4(2)5(6)7;;;;;;;;;;/h4*7-10H2,1-6H3;6-8H2,1-5H3;3*9-10H,5-8H2,1-4H3;3*6,8H,3-5H2,1-2H3;2*4H,3H2,1-2H3,(H2,6,7);7*4H,3H2,1-2H3,(H,6,7);6*1H4;4*1H/q;;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride?
tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride has a molecular weight of 3111.46 g/mol, XLogP of 16.85, 65 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride is sourced from PubChem (CID 158734136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).