2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium

C10H21Cl2N2O2+ — CID 46199927

IUPAC2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium
SMILESCC(C)(CC(=O)OCC[N+](C)(C)C)N(Cl)Cl
InChIInChI=1S/C10H21Cl2N2O2/c1-10(2,13(11)12)8-9(15)16-7-6-14(3,4)5/h6-8H2,1-5H3/q+1
InChIKeyHALHRGFGKZIMBF-UHFFFAOYSA-N
MW272.20 g/mol
LogP2.01
Rot. Bonds6

About 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium

2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium (PubChem CID 46199927) has the molecular formula C10H21Cl2N2O2+ and a molecular weight of 272.20 g/mol. Its IUPAC name is 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium
PubChem CID46199927
Molecular FormulaC10H21Cl2N2O2+
Molecular Weight272.20 g/mol
Exact Mass271.10
IUPAC Name2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium
SMILESCC(C)(CC(=O)OCC[N+](C)(C)C)N(Cl)Cl
InChIInChI=1S/C10H21Cl2N2O2/c1-10(2,13(11)12)8-9(15)16-7-6-14(3,4)5/h6-8H2,1-5H3/q+1
InChIKeyHALHRGFGKZIMBF-UHFFFAOYSA-N
XLogP2.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium (CID 46199927) is 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium is CC(C)(CC(=O)OCC[N+](C)(C)C)N(Cl)Cl.
What is the InChIKey of 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium?
The InChIKey is HALHRGFGKZIMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21Cl2N2O2/c1-10(2,13(11)12)8-9(15)16-7-6-14(3,4)5/h6-8H2,1-5H3/q+1.
What are the key properties of 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium?
2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium has a molecular weight of 272.20 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 46199927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).