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

C13H21N2+ — CID 5458287

IUPACtrimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium
SMILESCC(C)/C(=N\[N+](C)(C)C)c1ccccc1
InChIInChI=1S/C13H21N2/c1-11(2)13(14-15(3,4)5)12-9-7-6-8-10-12/h6-11H,1-5H3/q+1/b14-13+
InChIKeyUCOCRPQUUKUJSR-BUHFOSPRSA-N
MW205.33 g/mol
LogP2.75
Rot. Bonds3

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

trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium (PubChem CID 5458287) has the molecular formula C13H21N2+ and a molecular weight of 205.33 g/mol. Its IUPAC name is trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium.

Molecular Properties

Compound Nametrimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium
PubChem CID5458287
Molecular FormulaC13H21N2+
Molecular Weight205.33 g/mol
Exact Mass205.17
IUPAC Nametrimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium
SMILESCC(C)/C(=N\[N+](C)(C)C)c1ccccc1
InChIInChI=1S/C13H21N2/c1-11(2)13(14-15(3,4)5)12-9-7-6-8-10-12/h6-11H,1-5H3/q+1/b14-13+
InChIKeyUCOCRPQUUKUJSR-BUHFOSPRSA-N
XLogP2.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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?
The IUPAC name of trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium (CID 5458287) is trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium.
What is the SMILES notation for trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium?
The canonical SMILES for trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium is CC(C)/C(=N\[N+](C)(C)C)c1ccccc1.
What is the InChIKey of trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium?
The InChIKey is UCOCRPQUUKUJSR-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H21N2/c1-11(2)13(14-15(3,4)5)12-9-7-6-8-10-12/h6-11H,1-5H3/q+1/b14-13+.
What are the key properties of trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium?
trimethyl-[(E)-(2-methyl-1-phenylpropylidene)amino]azanium has a molecular weight of 205.33 g/mol, XLogP of 2.75, 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 is sourced from PubChem (CID 5458287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).