ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide

C13H33Br2N3 — CID 9382

IUPACethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide
SMILESCC[N+](C)(C)CCN(C)CC[N+](C)(C)CC.[Br-].[Br-]
InChIInChI=1S/C13H33N3.2BrH/c1-8-15(4,5)12-10-14(3)11-13-16(6,7)9-2;;/h8-13H2,1-7H3;2*1H/q+2;;/p-2
InChIKeyUPCIBFUJJLCOQG-UHFFFAOYSA-L
MW391.24 g/mol
LogP-4.88
Rot. Bonds8

About ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide

ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide (PubChem CID 9382) has the molecular formula C13H33Br2N3 and a molecular weight of 391.24 g/mol. Its IUPAC name is ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide.

Molecular Properties

Compound Nameethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide
PubChem CID9382
Molecular FormulaC13H33Br2N3
Molecular Weight391.24 g/mol
Exact Mass389.10
IUPAC Nameethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide
SMILESCC[N+](C)(C)CCN(C)CC[N+](C)(C)CC.[Br-].[Br-]
InChIInChI=1S/C13H33N3.2BrH/c1-8-15(4,5)12-10-14(3)11-13-16(6,7)9-2;;/h8-13H2,1-7H3;2*1H/q+2;;/p-2
InChIKeyUPCIBFUJJLCOQG-UHFFFAOYSA-L
XLogP-4.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 5-4.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide?
The IUPAC name of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide (CID 9382) is ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide.
What is the SMILES notation for ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide?
The canonical SMILES for ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide is CC[N+](C)(C)CCN(C)CC[N+](C)(C)CC.[Br-].[Br-].
What is the InChIKey of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide?
The InChIKey is UPCIBFUJJLCOQG-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H33N3.2BrH/c1-8-15(4,5)12-10-14(3)11-13-16(6,7)9-2;;/h8-13H2,1-7H3;2*1H/q+2;;/p-2.
What are the key properties of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide?
ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide has a molecular weight of 391.24 g/mol, XLogP of -4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium dibromide is sourced from PubChem (CID 9382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).