(2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine

C12H17N — CID 20700832

IUPAC(2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine
SMILESC=C(C)/C(C)=C/C=C/C=C1\CN1C
InChIInChI=1S/C12H17N/c1-10(2)11(3)7-5-6-8-12-9-13(12)4/h5-8H,1,9H2,2-4H3/b6-5+,11-7+,12-8+
InChIKeyBYPYGKPIHDJOFY-SZKUKKIJSA-N
MW175.27 g/mol
LogP2.89
Rot. Bonds3

About (2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine

(2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine (PubChem CID 20700832) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine.

Molecular Properties

Compound Name(2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine
PubChem CID20700832
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine
SMILESC=C(C)/C(C)=C/C=C/C=C1\CN1C
InChIInChI=1S/C12H17N/c1-10(2)11(3)7-5-6-8-12-9-13(12)4/h5-8H,1,9H2,2-4H3/b6-5+,11-7+,12-8+
InChIKeyBYPYGKPIHDJOFY-SZKUKKIJSA-N
XLogP2.89
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine?
The IUPAC name of (2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine (CID 20700832) is (2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine.
What is the SMILES notation for (2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine?
The canonical SMILES for (2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine is C=C(C)/C(C)=C/C=C/C=C1\CN1C.
What is the InChIKey of (2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine?
The InChIKey is BYPYGKPIHDJOFY-SZKUKKIJSA-N. The full InChI is InChI=1S/C12H17N/c1-10(2)11(3)7-5-6-8-12-9-13(12)4/h5-8H,1,9H2,2-4H3/b6-5+,11-7+,12-8+.
What are the key properties of (2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine?
(2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine has a molecular weight of 175.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trienylidene]-1-methylaziridine is sourced from PubChem (CID 20700832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).