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

C178H394Cl8N21O33+9 — CID 158202453

IUPAC3,4-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
SMILESCCC(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)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(=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)O.CCC(C)C(=O)O.CCC(C)C(=O)OCCO.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC1C[N+](C)(C)CC1CC.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/8C12H26N2O.C10H22N.C7H14O3.4C5H11NO.9C5H10O2.8ClH/c8*1-7-12(2,3)11(15)13-9-8-10-14(4,5)6;1-5-9-7-11(3,4)8-10(9)6-2;1-3-6(2)7(9)10-5-4-8;13*1-3-4(2)5(6)7;;;;;;;;/h8*7-10H2,1-6H3;9-10H,5-8H2,1-4H3;6,8H,3-5H2,1-2H3;4*4H,3H2,1-2H3,(H2,6,7);9*4H,3H2,1-2H3,(H,6,7);8*1H/q;;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;/p+8
InChIKeyIKFJUISFVVXOAP-UHFFFAOYSA-V
MW3640.85 g/mol
LogP31.28
Rot. Bonds80

About 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

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 (PubChem CID 158202453) has the molecular formula C178H394Cl8N21O33+9 and a molecular weight of 3640.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4-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
PubChem CID158202453
Molecular FormulaC178H394Cl8N21O33+9
Molecular Weight3640.85 g/mol
Exact Mass3634.73
IUPAC Name3,4-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
SMILESCCC(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)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(=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)O.CCC(C)C(=O)O.CCC(C)C(=O)OCCO.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC1C[N+](C)(C)CC1CC.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/8C12H26N2O.C10H22N.C7H14O3.4C5H11NO.9C5H10O2.8ClH/c8*1-7-12(2,3)11(15)13-9-8-10-14(4,5)6;1-5-9-7-11(3,4)8-10(9)6-2;1-3-6(2)7(9)10-5-4-8;13*1-3-4(2)5(6)7;;;;;;;;/h8*7-10H2,1-6H3;9-10H,5-8H2,1-4H3;6,8H,3-5H2,1-2H3;4*4H,3H2,1-2H3,(H2,6,7);9*4H,3H2,1-2H3,(H,6,7);8*1H/q;;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;/p+8
InChIKeyIKFJUISFVVXOAP-UHFFFAOYSA-V
XLogP31.28
TPSA787.39 Ų
H-Bond Donors22
H-Bond Acceptors24
Rotatable Bonds80
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003640.85
LogP ≤ 531.28
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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)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(=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)O.CCC(C)C(=O)O.CCC(C)C(=O)OCCO.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC1C[N+](C)(C)CC1CC.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is IKFJUISFVVXOAP-UHFFFAOYSA-V. The full InChI is InChI=1S/8C12H26N2O.C10H22N.C7H14O3.4C5H11NO.9C5H10O2.8ClH/c8*1-7-12(2,3)11(15)13-9-8-10-14(4,5)6;1-5-9-7-11(3,4)8-10(9)6-2;1-3-6(2)7(9)10-5-4-8;13*1-3-4(2)5(6)7;;;;;;;;/h8*7-10H2,1-6H3;9-10H,5-8H2,1-4H3;6,8H,3-5H2,1-2H3;4*4H,3H2,1-2H3,(H2,6,7);9*4H,3H2,1-2H3,(H,6,7);8*1H/q;;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;/p+8.
What are the key properties of 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?
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 has a molecular weight of 3640.85 g/mol, XLogP of 31.28, 80 rotatable bonds, 22 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158202453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).