2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide

C11H27Br2N3O — CID 131880850

IUPAC2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide
SMILESC[N+](C)(C)CCN(C=O)CC[N+](C)(C)C.[Br-].[Br-]
InChIInChI=1S/C11H27N3O.2BrH/c1-13(2,3)9-7-12(11-15)8-10-14(4,5)6;;/h11H,7-10H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyLMXDKNFYWKTZGO-UHFFFAOYSA-L
MW377.17 g/mol
LogP-6.13
Rot. Bonds7

About 2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide

2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide (PubChem CID 131880850) has the molecular formula C11H27Br2N3O and a molecular weight of 377.17 g/mol. Its IUPAC name is 2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide.

Molecular Properties

Compound Name2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide
PubChem CID131880850
Molecular FormulaC11H27Br2N3O
Molecular Weight377.17 g/mol
Exact Mass375.05
IUPAC Name2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide
SMILESC[N+](C)(C)CCN(C=O)CC[N+](C)(C)C.[Br-].[Br-]
InChIInChI=1S/C11H27N3O.2BrH/c1-13(2,3)9-7-12(11-15)8-10-14(4,5)6;;/h11H,7-10H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyLMXDKNFYWKTZGO-UHFFFAOYSA-L
XLogP-6.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.17
LogP ≤ 5-6.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium 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 2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide?
The IUPAC name of 2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide (CID 131880850) is 2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide.
What is the SMILES notation for 2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide?
The canonical SMILES for 2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide is C[N+](C)(C)CCN(C=O)CC[N+](C)(C)C.[Br-].[Br-].
What is the InChIKey of 2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide?
The InChIKey is LMXDKNFYWKTZGO-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H27N3O.2BrH/c1-13(2,3)9-7-12(11-15)8-10-14(4,5)6;;/h11H,7-10H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide?
2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide has a molecular weight of 377.17 g/mol, XLogP of -6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl-[2-(trimethylazaniumyl)ethyl]amino]ethyl-trimethylazanium dibromide is sourced from PubChem (CID 131880850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).