trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate

C14H34Cl2N2O6 — CID 656867

IUPACtrimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate
SMILESC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.O.O.[Cl-].[Cl-]
InChIInChI=1S/C14H30N2O4.2ClH.2H2O/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;;;/h7-12H2,1-6H3;2*1H;2*1H2/q+2;;;;/p-2
InChIKeyFFSBEIRFVXGRPR-UHFFFAOYSA-L
MW397.34 g/mol
LogP-7.38
Rot. Bonds9

About trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate

trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate (PubChem CID 656867) has the molecular formula C14H34Cl2N2O6 and a molecular weight of 397.34 g/mol. Its IUPAC name is trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate.

Molecular Properties

Compound Nametrimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate
PubChem CID656867
Molecular FormulaC14H34Cl2N2O6
Molecular Weight397.34 g/mol
Exact Mass396.18
IUPAC Nametrimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate
SMILESC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.O.O.[Cl-].[Cl-]
InChIInChI=1S/C14H30N2O4.2ClH.2H2O/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;;;/h7-12H2,1-6H3;2*1H;2*1H2/q+2;;;;/p-2
InChIKeyFFSBEIRFVXGRPR-UHFFFAOYSA-L
XLogP-7.38
TPSA115.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 5-7.38
H-Bond Donors ≤ 50
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 trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate?
The IUPAC name of trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate (CID 656867) is trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate.
What is the SMILES notation for trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate?
The canonical SMILES for trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate is C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.O.O.[Cl-].[Cl-].
What is the InChIKey of trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate?
The InChIKey is FFSBEIRFVXGRPR-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H30N2O4.2ClH.2H2O/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;;;/h7-12H2,1-6H3;2*1H;2*1H2/q+2;;;;/p-2.
What are the key properties of trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate?
trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate has a molecular weight of 397.34 g/mol, XLogP of -7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate is sourced from PubChem (CID 656867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).