(3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine

C13H19N — CID 88575967

IUPAC(3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine
SMILESC=C/C=C\C(=C)/C(=C/C(C)=N/C)CC
InChIInChI=1S/C13H19N/c1-6-8-9-11(3)13(7-2)10-12(4)14-5/h6,8-10H,1,3,7H2,2,4-5H3/b9-8-,13-10+,14-12+
InChIKeyFXKRLFSXCBGRKX-PBWOBLCBSA-N
MW189.30 g/mol
LogP3.71
Rot. Bonds5

About (3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine

(3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine (PubChem CID 88575967) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine.

Molecular Properties

Compound Name(3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine
PubChem CID88575967
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine
SMILESC=C/C=C\C(=C)/C(=C/C(C)=N/C)CC
InChIInChI=1S/C13H19N/c1-6-8-9-11(3)13(7-2)10-12(4)14-5/h6,8-10H,1,3,7H2,2,4-5H3/b9-8-,13-10+,14-12+
InChIKeyFXKRLFSXCBGRKX-PBWOBLCBSA-N
XLogP3.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine?
The IUPAC name of (3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine (CID 88575967) is (3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine.
What is the SMILES notation for (3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine?
The canonical SMILES for (3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine is C=C/C=C\C(=C)/C(=C/C(C)=N/C)CC.
What is the InChIKey of (3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine?
The InChIKey is FXKRLFSXCBGRKX-PBWOBLCBSA-N. The full InChI is InChI=1S/C13H19N/c1-6-8-9-11(3)13(7-2)10-12(4)14-5/h6,8-10H,1,3,7H2,2,4-5H3/b9-8-,13-10+,14-12+.
What are the key properties of (3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine?
(3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine has a molecular weight of 189.30 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z)-4-ethyl-N-methyl-5-methylidenenona-3,6,8-trien-2-imine is sourced from PubChem (CID 88575967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).