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

C10H21Cl3N2O2 — CID 46199926

IUPAC2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium chloride
SMILESCC(C)(CC(=O)OCC[N+](C)(C)C)N(Cl)Cl.[Cl-]
InChIInChI=1S/C10H21Cl2N2O2.ClH/c1-10(2,13(11)12)8-9(15)16-7-6-14(3,4)5;/h6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyUNANDFUFSDLKPG-UHFFFAOYSA-M
MW307.65 g/mol
LogP-0.98
Rot. Bonds6

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

2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium chloride (PubChem CID 46199926) has the molecular formula C10H21Cl3N2O2 and a molecular weight of 307.65 g/mol. Its IUPAC name is 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium chloride
PubChem CID46199926
Molecular FormulaC10H21Cl3N2O2
Molecular Weight307.65 g/mol
Exact Mass306.07
IUPAC Name2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium chloride
SMILESCC(C)(CC(=O)OCC[N+](C)(C)C)N(Cl)Cl.[Cl-]
InChIInChI=1S/C10H21Cl2N2O2.ClH/c1-10(2,13(11)12)8-9(15)16-7-6-14(3,4)5;/h6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyUNANDFUFSDLKPG-UHFFFAOYSA-M
XLogP-0.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.65
LogP ≤ 5-0.98
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 chloride?
The IUPAC name of 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium chloride (CID 46199926) is 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium chloride.
What is the SMILES notation for 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium chloride?
The canonical SMILES for 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium chloride is CC(C)(CC(=O)OCC[N+](C)(C)C)N(Cl)Cl.[Cl-].
What is the InChIKey of 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium chloride?
The InChIKey is UNANDFUFSDLKPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21Cl2N2O2.ClH/c1-10(2,13(11)12)8-9(15)16-7-6-14(3,4)5;/h6-8H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium chloride?
2-[3-(dichloroamino)-3-methylbutanoyl]oxyethyl-trimethylazanium chloride has a molecular weight of 307.65 g/mol, XLogP of -0.98, 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 chloride is sourced from PubChem (CID 46199926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).