(5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine

C21H36N2 — CID 155483682

IUPAC(5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine
SMILESC=C1CC(C(C)CC)N1/C(C/C=C/CC)=C(\C)CC/C(C)=N/C
InChIInChI=1S/C21H36N2/c1-8-10-11-12-20(17(4)13-14-18(5)22-7)23-19(6)15-21(23)16(3)9-2/h10-11,16,21H,6,8-9,12-15H2,1-5,7H3/b11-10+,20-17+,22-18+
InChIKeyWIGFOPXIMMUHFY-HAMUXMDPSA-N
MW316.53 g/mol
LogP6.12
Rot. Bonds9

About (5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine

(5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine (PubChem CID 155483682) has the molecular formula C21H36N2 and a molecular weight of 316.53 g/mol. Its IUPAC name is (5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine.

Molecular Properties

Compound Name(5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine
PubChem CID155483682
Molecular FormulaC21H36N2
Molecular Weight316.53 g/mol
Exact Mass316.29
IUPAC Name(5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine
SMILESC=C1CC(C(C)CC)N1/C(C/C=C/CC)=C(\C)CC/C(C)=N/C
InChIInChI=1S/C21H36N2/c1-8-10-11-12-20(17(4)13-14-18(5)22-7)23-19(6)15-21(23)16(3)9-2/h10-11,16,21H,6,8-9,12-15H2,1-5,7H3/b11-10+,20-17+,22-18+
InChIKeyWIGFOPXIMMUHFY-HAMUXMDPSA-N
XLogP6.12
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine?
The IUPAC name of (5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine (CID 155483682) is (5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine.
What is the SMILES notation for (5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine?
The canonical SMILES for (5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine is C=C1CC(C(C)CC)N1/C(C/C=C/CC)=C(\C)CC/C(C)=N/C.
What is the InChIKey of (5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine?
The InChIKey is WIGFOPXIMMUHFY-HAMUXMDPSA-N. The full InChI is InChI=1S/C21H36N2/c1-8-10-11-12-20(17(4)13-14-18(5)22-7)23-19(6)15-21(23)16(3)9-2/h10-11,16,21H,6,8-9,12-15H2,1-5,7H3/b11-10+,20-17+,22-18+.
What are the key properties of (5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine?
(5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine has a molecular weight of 316.53 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E)-6-(2-butan-2-yl-4-methylideneazetidin-1-yl)-N,5-dimethylundeca-5,8-dien-2-imine is sourced from PubChem (CID 155483682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).