trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide

C13H21IN2 — CID 5458286

IUPACtrimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide
SMILESCC(C)/C(=N\[N+](C)(C)C)c1ccccc1.[I-]
InChIInChI=1S/C13H21N2.HI/c1-11(2)13(14-15(3,4)5)12-9-7-6-8-10-12;/h6-11H,1-5H3;1H/q+1;/p-1/b14-13+;
InChIKeyJTILJZCFRLRRBT-IERUDJENSA-M
MW332.23 g/mol
LogP-0.24
Rot. Bonds3

About trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide

trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide (PubChem CID 5458286) has the molecular formula C13H21IN2 and a molecular weight of 332.23 g/mol. Its IUPAC name is trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide
PubChem CID5458286
Molecular FormulaC13H21IN2
Molecular Weight332.23 g/mol
Exact Mass332.07
IUPAC Nametrimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide
SMILESCC(C)/C(=N\[N+](C)(C)C)c1ccccc1.[I-]
InChIInChI=1S/C13H21N2.HI/c1-11(2)13(14-15(3,4)5)12-9-7-6-8-10-12;/h6-11H,1-5H3;1H/q+1;/p-1/b14-13+;
InChIKeyJTILJZCFRLRRBT-IERUDJENSA-M
XLogP-0.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 5-0.24
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 trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide?
The IUPAC name of trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide (CID 5458286) is trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide.
What is the SMILES notation for trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide?
The canonical SMILES for trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide is CC(C)/C(=N\[N+](C)(C)C)c1ccccc1.[I-].
What is the InChIKey of trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide?
The InChIKey is JTILJZCFRLRRBT-IERUDJENSA-M. The full InChI is InChI=1S/C13H21N2.HI/c1-11(2)13(14-15(3,4)5)12-9-7-6-8-10-12;/h6-11H,1-5H3;1H/q+1;/p-1/b14-13+;.
What are the key properties of trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide?
trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide has a molecular weight of 332.23 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium iodide is sourced from PubChem (CID 5458286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).