pyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium

C12H18Cl3N3O+2 — CID 4744050

IUPACpyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium
SMILESCC(C)C(=O)NC([NH2+]Cc1ccc[nH+]c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3N3O/c1-8(2)10(19)18-11(12(13,14)15)17-7-9-4-3-5-16-6-9/h3-6,8,11,17H,7H2,1-2H3,(H,18,19)/p+2
InChIKeyDTNVRUTVMOPKLV-UHFFFAOYSA-P
MW326.66 g/mol
LogP1.03
Rot. Bonds5

About pyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium

pyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium (PubChem CID 4744050) has the molecular formula C12H18Cl3N3O+2 and a molecular weight of 326.66 g/mol. Its IUPAC name is pyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium.

Molecular Properties

Compound Namepyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium
PubChem CID4744050
Molecular FormulaC12H18Cl3N3O+2
Molecular Weight326.66 g/mol
Exact Mass325.05
IUPAC Namepyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium
SMILESCC(C)C(=O)NC([NH2+]Cc1ccc[nH+]c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3N3O/c1-8(2)10(19)18-11(12(13,14)15)17-7-9-4-3-5-16-6-9/h3-6,8,11,17H,7H2,1-2H3,(H,18,19)/p+2
InChIKeyDTNVRUTVMOPKLV-UHFFFAOYSA-P
XLogP1.03
TPSA59.85 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.66
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium?
The IUPAC name of pyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium (CID 4744050) is pyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium.
What is the SMILES notation for pyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium?
The canonical SMILES for pyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium is CC(C)C(=O)NC([NH2+]Cc1ccc[nH+]c1)C(Cl)(Cl)Cl.
What is the InChIKey of pyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium?
The InChIKey is DTNVRUTVMOPKLV-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H16Cl3N3O/c1-8(2)10(19)18-11(12(13,14)15)17-7-9-4-3-5-16-6-9/h3-6,8,11,17H,7H2,1-2H3,(H,18,19)/p+2.
What are the key properties of pyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium?
pyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium has a molecular weight of 326.66 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-3-ylmethyl-[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium is sourced from PubChem (CID 4744050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).