diethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide

C17H44N2O4 — CID 159435761

IUPACdiethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide
SMILESCCC(O)C[N+](C)(C)CC.CCC(O)C[N+](C)(CC)CC.[OH-].[OH-]
InChIInChI=1S/C9H22NO.C8H20NO.2H2O/c1-5-9(11)8-10(4,6-2)7-3;1-5-8(10)7-9(3,4)6-2;;/h9,11H,5-8H2,1-4H3;8,10H,5-7H2,1-4H3;2*1H2/q2*+1;;/p-2
InChIKeyLZUGGSQJLBPCLQ-UHFFFAOYSA-L
MW340.55 g/mol
LogP1.74
Rot. Bonds9

About diethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide

diethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide (PubChem CID 159435761) has the molecular formula C17H44N2O4 and a molecular weight of 340.55 g/mol. Its IUPAC name is diethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide.

Molecular Properties

Compound Namediethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide
PubChem CID159435761
Molecular FormulaC17H44N2O4
Molecular Weight340.55 g/mol
Exact Mass340.33
IUPAC Namediethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide
SMILESCCC(O)C[N+](C)(C)CC.CCC(O)C[N+](C)(CC)CC.[OH-].[OH-]
InChIInChI=1S/C9H22NO.C8H20NO.2H2O/c1-5-9(11)8-10(4,6-2)7-3;1-5-8(10)7-9(3,4)6-2;;/h9,11H,5-8H2,1-4H3;8,10H,5-7H2,1-4H3;2*1H2/q2*+1;;/p-2
InChIKeyLZUGGSQJLBPCLQ-UHFFFAOYSA-L
XLogP1.74
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.55
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide?
The IUPAC name of diethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide (CID 159435761) is diethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide.
What is the SMILES notation for diethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide?
The canonical SMILES for diethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide is CCC(O)C[N+](C)(C)CC.CCC(O)C[N+](C)(CC)CC.[OH-].[OH-].
What is the InChIKey of diethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide?
The InChIKey is LZUGGSQJLBPCLQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H22NO.C8H20NO.2H2O/c1-5-9(11)8-10(4,6-2)7-3;1-5-8(10)7-9(3,4)6-2;;/h9,11H,5-8H2,1-4H3;8,10H,5-7H2,1-4H3;2*1H2/q2*+1;;/p-2.
What are the key properties of diethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide?
diethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide has a molecular weight of 340.55 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(2-hydroxybutyl)-methylazanium;ethyl-(2-hydroxybutyl)-dimethylazanium;dihydroxide is sourced from PubChem (CID 159435761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).