2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride

C11H28Cl2N2O — CID 22833504

IUPAC2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride
SMILESCCC[N+](C)(C)CC[N+](C)(C)CCO.[Cl-].[Cl-]
InChIInChI=1S/C11H28N2O.2ClH/c1-6-7-12(2,3)8-9-13(4,5)10-11-14;;/h14H,6-11H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyCWGGVEODDNRPEU-UHFFFAOYSA-L
MW275.26 g/mol
LogP-5.45
Rot. Bonds7

About 2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride

2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride (PubChem CID 22833504) has the molecular formula C11H28Cl2N2O and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride.

Molecular Properties

Compound Name2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride
PubChem CID22833504
Molecular FormulaC11H28Cl2N2O
Molecular Weight275.26 g/mol
Exact Mass274.16
IUPAC Name2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride
SMILESCCC[N+](C)(C)CC[N+](C)(C)CCO.[Cl-].[Cl-]
InChIInChI=1S/C11H28N2O.2ClH/c1-6-7-12(2,3)8-9-13(4,5)10-11-14;;/h14H,6-11H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyCWGGVEODDNRPEU-UHFFFAOYSA-L
XLogP-5.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-5.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride?
The IUPAC name of 2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride (CID 22833504) is 2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride.
What is the SMILES notation for 2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride?
The canonical SMILES for 2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride is CCC[N+](C)(C)CC[N+](C)(C)CCO.[Cl-].[Cl-].
What is the InChIKey of 2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride?
The InChIKey is CWGGVEODDNRPEU-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H28N2O.2ClH/c1-6-7-12(2,3)8-9-13(4,5)10-11-14;;/h14H,6-11H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride?
2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride has a molecular weight of 275.26 g/mol, XLogP of -5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium dichloride is sourced from PubChem (CID 22833504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).