ethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine

C11H18N2 — CID 169264123

IUPACethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine
SMILESC=CC(/C=N/C)=C(/C=C)N=C.CC
InChIInChI=1S/C9H12N2.C2H6/c1-5-8(7-10-3)9(6-2)11-4;1-2/h5-7H,1-2,4H2,3H3;1-2H3/b9-8+,10-7+;
InChIKeyNSDJCUDUBSWZKK-OVIXOSBESA-N
MW178.28 g/mol
LogP3.04
Rot. Bonds4

About ethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine

ethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine (PubChem CID 169264123) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is ethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine.

Molecular Properties

Compound Nameethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine
PubChem CID169264123
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Nameethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine
SMILESC=CC(/C=N/C)=C(/C=C)N=C.CC
InChIInChI=1S/C9H12N2.C2H6/c1-5-8(7-10-3)9(6-2)11-4;1-2/h5-7H,1-2,4H2,3H3;1-2H3/b9-8+,10-7+;
InChIKeyNSDJCUDUBSWZKK-OVIXOSBESA-N
XLogP3.04
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine?
The IUPAC name of ethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine (CID 169264123) is ethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine.
What is the SMILES notation for ethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine?
The canonical SMILES for ethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine is C=CC(/C=N/C)=C(/C=C)N=C.CC.
What is the InChIKey of ethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine?
The InChIKey is NSDJCUDUBSWZKK-OVIXOSBESA-N. The full InChI is InChI=1S/C9H12N2.C2H6/c1-5-8(7-10-3)9(6-2)11-4;1-2/h5-7H,1-2,4H2,3H3;1-2H3/b9-8+,10-7+;.
What are the key properties of ethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine?
ethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine has a molecular weight of 178.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-ethenyl-1-N-methyl-3-N-methylidenepenta-2,4-diene-1,3-diimine is sourced from PubChem (CID 169264123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).