3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium

C12H26ClN2O2+ — CID 54482603

IUPAC3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium
SMILESCC(C)C(Cl)OC(=O)N(C)CCC[N+](C)(C)C
InChIInChI=1S/C12H26ClN2O2/c1-10(2)11(13)17-12(16)14(3)8-7-9-15(4,5)6/h10-11H,7-9H2,1-6H3/q+1
InChIKeyXQBUCHHPJMUKBH-UHFFFAOYSA-N
MW265.81 g/mol
LogP2.37
Rot. Bonds6

About 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium

3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium (PubChem CID 54482603) has the molecular formula C12H26ClN2O2+ and a molecular weight of 265.81 g/mol. Its IUPAC name is 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium
PubChem CID54482603
Molecular FormulaC12H26ClN2O2+
Molecular Weight265.81 g/mol
Exact Mass265.17
IUPAC Name3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium
SMILESCC(C)C(Cl)OC(=O)N(C)CCC[N+](C)(C)C
InChIInChI=1S/C12H26ClN2O2/c1-10(2)11(13)17-12(16)14(3)8-7-9-15(4,5)6/h10-11H,7-9H2,1-6H3/q+1
InChIKeyXQBUCHHPJMUKBH-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.81
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium?
The IUPAC name of 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium (CID 54482603) is 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium.
What is the SMILES notation for 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium?
The canonical SMILES for 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium is CC(C)C(Cl)OC(=O)N(C)CCC[N+](C)(C)C.
What is the InChIKey of 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium?
The InChIKey is XQBUCHHPJMUKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClN2O2/c1-10(2)11(13)17-12(16)14(3)8-7-9-15(4,5)6/h10-11H,7-9H2,1-6H3/q+1.
What are the key properties of 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium?
3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium has a molecular weight of 265.81 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium is sourced from PubChem (CID 54482603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).