triethyl-[iodo(phenyl)methyl]azanium

C13H21IN+ — CID 23137285

IUPACtriethyl-[iodo(phenyl)methyl]azanium
SMILESCC[N+](CC)(CC)C(I)c1ccccc1
InChIInChI=1S/C13H21IN/c1-4-15(5-2,6-3)13(14)12-10-8-7-9-11-12/h7-11,13H,4-6H2,1-3H3/q+1
InChIKeyYZGGVCHDQVZVCK-UHFFFAOYSA-N
MW318.22 g/mol
LogP4.00
Rot. Bonds5

About triethyl-[iodo(phenyl)methyl]azanium

triethyl-[iodo(phenyl)methyl]azanium (PubChem CID 23137285) has the molecular formula C13H21IN+ and a molecular weight of 318.22 g/mol. Its IUPAC name is triethyl-[iodo(phenyl)methyl]azanium.

Molecular Properties

Compound Nametriethyl-[iodo(phenyl)methyl]azanium
PubChem CID23137285
Molecular FormulaC13H21IN+
Molecular Weight318.22 g/mol
Exact Mass318.07
IUPAC Nametriethyl-[iodo(phenyl)methyl]azanium
SMILESCC[N+](CC)(CC)C(I)c1ccccc1
InChIInChI=1S/C13H21IN/c1-4-15(5-2,6-3)13(14)12-10-8-7-9-11-12/h7-11,13H,4-6H2,1-3H3/q+1
InChIKeyYZGGVCHDQVZVCK-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-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 triethyl-[iodo(phenyl)methyl]azanium?
The IUPAC name of triethyl-[iodo(phenyl)methyl]azanium (CID 23137285) is triethyl-[iodo(phenyl)methyl]azanium.
What is the SMILES notation for triethyl-[iodo(phenyl)methyl]azanium?
The canonical SMILES for triethyl-[iodo(phenyl)methyl]azanium is CC[N+](CC)(CC)C(I)c1ccccc1.
What is the InChIKey of triethyl-[iodo(phenyl)methyl]azanium?
The InChIKey is YZGGVCHDQVZVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN/c1-4-15(5-2,6-3)13(14)12-10-8-7-9-11-12/h7-11,13H,4-6H2,1-3H3/q+1.
What are the key properties of triethyl-[iodo(phenyl)methyl]azanium?
triethyl-[iodo(phenyl)methyl]azanium has a molecular weight of 318.22 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[iodo(phenyl)methyl]azanium is sourced from PubChem (CID 23137285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).