(E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine

C21H37N3 — CID 154970113

IUPAC(E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine
SMILESCCCCCC(C)C(/C=C(C)/N=C(/C(C)=C(C)C)N1CCC1)=N\C
InChIInChI=1S/C21H37N3/c1-8-9-10-12-17(4)20(22-7)15-18(5)23-21(19(6)16(2)3)24-13-11-14-24/h15,17H,8-14H2,1-7H3/b18-15+,22-20-,23-21-
InChIKeyBLJHHYUFDOHSJX-FXDXMMGBSA-N
MW331.55 g/mol
LogP5.64
Rot. Bonds8

About (E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine

(E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine (PubChem CID 154970113) has the molecular formula C21H37N3 and a molecular weight of 331.55 g/mol. Its IUPAC name is (E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine.

Molecular Properties

Compound Name(E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine
PubChem CID154970113
Molecular FormulaC21H37N3
Molecular Weight331.55 g/mol
Exact Mass331.30
IUPAC Name(E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine
SMILESCCCCCC(C)C(/C=C(C)/N=C(/C(C)=C(C)C)N1CCC1)=N\C
InChIInChI=1S/C21H37N3/c1-8-9-10-12-17(4)20(22-7)15-18(5)23-21(19(6)16(2)3)24-13-11-14-24/h15,17H,8-14H2,1-7H3/b18-15+,22-20-,23-21-
InChIKeyBLJHHYUFDOHSJX-FXDXMMGBSA-N
XLogP5.64
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.55
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine?
The IUPAC name of (E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine (CID 154970113) is (E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine.
What is the SMILES notation for (E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine?
The canonical SMILES for (E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine is CCCCCC(C)C(/C=C(C)/N=C(/C(C)=C(C)C)N1CCC1)=N\C.
What is the InChIKey of (E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine?
The InChIKey is BLJHHYUFDOHSJX-FXDXMMGBSA-N. The full InChI is InChI=1S/C21H37N3/c1-8-9-10-12-17(4)20(22-7)15-18(5)23-21(19(6)16(2)3)24-13-11-14-24/h15,17H,8-14H2,1-7H3/b18-15+,22-20-,23-21-.
What are the key properties of (E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine?
(E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine has a molecular weight of 331.55 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-N-[1-(azetidin-1-yl)-2,3-dimethylbut-2-enylidene]-4-N,5-dimethyldec-2-ene-2,4-diimine is sourced from PubChem (CID 154970113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).