2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium

C7H14Cl3N3O2 — CID 21455483

IUPAC2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium
SMILESC/N=C(\N)[N+](C)(C)C.O=C([O-])C(Cl)(Cl)Cl
InChIInChI=1S/C5H14N3.C2HCl3O2/c1-7-5(6)8(2,3)4;3-2(4,5)1(6)7/h1-4H3,(H2,6,7);(H,6,7)/q+1;/p-1
InChIKeyKTZNFGQMGBFSDH-UHFFFAOYSA-M
MW278.57 g/mol
LogP-0.26
Rot. Bonds

About 2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium

2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium (PubChem CID 21455483) has the molecular formula C7H14Cl3N3O2 and a molecular weight of 278.57 g/mol. Its IUPAC name is 2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium.

Molecular Properties

Compound Name2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium
PubChem CID21455483
Molecular FormulaC7H14Cl3N3O2
Molecular Weight278.57 g/mol
Exact Mass277.02
IUPAC Name2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium
SMILESC/N=C(\N)[N+](C)(C)C.O=C([O-])C(Cl)(Cl)Cl
InChIInChI=1S/C5H14N3.C2HCl3O2/c1-7-5(6)8(2,3)4;3-2(4,5)1(6)7/h1-4H3,(H2,6,7);(H,6,7)/q+1;/p-1
InChIKeyKTZNFGQMGBFSDH-UHFFFAOYSA-M
XLogP-0.26
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.57
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium?
The IUPAC name of 2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium (CID 21455483) is 2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium.
What is the SMILES notation for 2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium?
The canonical SMILES for 2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium is C/N=C(\N)[N+](C)(C)C.O=C([O-])C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium?
The InChIKey is KTZNFGQMGBFSDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14N3.C2HCl3O2/c1-7-5(6)8(2,3)4;3-2(4,5)1(6)7/h1-4H3,(H2,6,7);(H,6,7)/q+1;/p-1.
What are the key properties of 2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium?
2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium has a molecular weight of 278.57 g/mol, XLogP of -0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroacetate;trimethyl-(N'-methylcarbamimidoyl)azanium is sourced from PubChem (CID 21455483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).