[(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide

C13H21IN2 — CID 5459342

IUPAC[(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide
SMILESC/C(=N\[N+](C)(C)C)c1ccc(C)c(C)c1.[I-]
InChIInChI=1S/C13H21N2.HI/c1-10-7-8-13(9-11(10)2)12(3)14-15(4,5)6;/h7-9H,1-6H3;1H/q+1;/p-1/b14-12+;
InChIKeyLQJUEFUDAGGIOP-UNGNXWFZSA-M
MW332.23 g/mol
LogP-0.26
Rot. Bonds2

About [(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide

[(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide (PubChem CID 5459342) has the molecular formula C13H21IN2 and a molecular weight of 332.23 g/mol. Its IUPAC name is [(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide.

Molecular Properties

Compound Name[(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide
PubChem CID5459342
Molecular FormulaC13H21IN2
Molecular Weight332.23 g/mol
Exact Mass332.07
IUPAC Name[(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide
SMILESC/C(=N\[N+](C)(C)C)c1ccc(C)c(C)c1.[I-]
InChIInChI=1S/C13H21N2.HI/c1-10-7-8-13(9-11(10)2)12(3)14-15(4,5)6;/h7-9H,1-6H3;1H/q+1;/p-1/b14-12+;
InChIKeyLQJUEFUDAGGIOP-UNGNXWFZSA-M
XLogP-0.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide?
The IUPAC name of [(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide (CID 5459342) is [(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide.
What is the SMILES notation for [(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide?
The canonical SMILES for [(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide is C/C(=N\[N+](C)(C)C)c1ccc(C)c(C)c1.[I-].
What is the InChIKey of [(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide?
The InChIKey is LQJUEFUDAGGIOP-UNGNXWFZSA-M. The full InChI is InChI=1S/C13H21N2.HI/c1-10-7-8-13(9-11(10)2)12(3)14-15(4,5)6;/h7-9H,1-6H3;1H/q+1;/p-1/b14-12+;.
What are the key properties of [(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide?
[(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide has a molecular weight of 332.23 g/mol, XLogP of -0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium iodide is sourced from PubChem (CID 5459342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).