trimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide

C12H15Cl3INO — CID 134102360

IUPACtrimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide
SMILESC[N+](C)(C)CCC(=O)c1c(Cl)ccc(Cl)c1Cl.[I-]
InChIInChI=1S/C12H15Cl3NO.HI/c1-16(2,3)7-6-10(17)11-8(13)4-5-9(14)12(11)15;/h4-5H,6-7H2,1-3H3;1H/q+1;/p-1
InChIKeyZLADWYGZINMJMY-UHFFFAOYSA-M
MW422.52 g/mol
LogP0.93
Rot. Bonds4

About trimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide

trimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide (PubChem CID 134102360) has the molecular formula C12H15Cl3INO and a molecular weight of 422.52 g/mol. Its IUPAC name is trimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide
PubChem CID134102360
Molecular FormulaC12H15Cl3INO
Molecular Weight422.52 g/mol
Exact Mass420.93
IUPAC Nametrimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide
SMILESC[N+](C)(C)CCC(=O)c1c(Cl)ccc(Cl)c1Cl.[I-]
InChIInChI=1S/C12H15Cl3NO.HI/c1-16(2,3)7-6-10(17)11-8(13)4-5-9(14)12(11)15;/h4-5H,6-7H2,1-3H3;1H/q+1;/p-1
InChIKeyZLADWYGZINMJMY-UHFFFAOYSA-M
XLogP0.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,6-trichlorophenyl)pentan-1-one
CID 83950240
2-bromo-1-(2,3,6-trichlorophenyl)ethanone
CID 82629678
1-(2,6-dichloro-3-nitrophenyl)butan-1-one
CID 162147986
(2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone
CID 172843385
2-bromo-1-(2,3-dichloro-6-methylphenyl)ethanone
CID 130822903
1-(2,6-dichlorophenyl)pentan-1-one
CID 83950203
2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone
CID 171006521
2,3,6-trichloro-N-(4-chlorophenyl)benzamide
CID 19171109
1-(2-chloro-6-hydroxyphenyl)butan-1-one
CID 130034391
1-(2,6-dichlorophenyl)heptan-1-one
CID 114966663
formyl 2,3,6-trichlorobenzoate
CID 175136056
1-(2,3-dichloro-6-ethoxyphenyl)ethanone
CID 171007787

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide?
The IUPAC name of trimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide (CID 134102360) is trimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide.
What is the SMILES notation for trimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide?
The canonical SMILES for trimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide is C[N+](C)(C)CCC(=O)c1c(Cl)ccc(Cl)c1Cl.[I-].
What is the InChIKey of trimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide?
The InChIKey is ZLADWYGZINMJMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15Cl3NO.HI/c1-16(2,3)7-6-10(17)11-8(13)4-5-9(14)12(11)15;/h4-5H,6-7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide?
trimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide has a molecular weight of 422.52 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-oxo-3-(2,3,6-trichlorophenyl)propyl]azanium iodide is sourced from PubChem (CID 134102360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).