3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile

C23H26N2O — CID 144502059

IUPAC3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile
SMILESC=C/C(=C\C(=C/C)OC)C(=C)/C=C\C=C(/C)NCc1cccc(C#N)c1
InChIInChI=1S/C23H26N2O/c1-6-22(15-23(7-2)26-5)18(3)10-8-11-19(4)25-17-21-13-9-12-20(14-21)16-24/h6-15,25H,1,3,17H2,2,4-5H3/b10-8-,19-11+,22-15+,23-7+
InChIKeyVDAIOWXBHZHSCR-XHCSGUHYSA-N
MW346.47 g/mol
LogP5.33
Rot. Bonds9

About 3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile

3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile (PubChem CID 144502059) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile
PubChem CID144502059
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile
SMILESC=C/C(=C\C(=C/C)OC)C(=C)/C=C\C=C(/C)NCc1cccc(C#N)c1
InChIInChI=1S/C23H26N2O/c1-6-22(15-23(7-2)26-5)18(3)10-8-11-19(4)25-17-21-13-9-12-20(14-21)16-24/h6-15,25H,1,3,17H2,2,4-5H3/b10-8-,19-11+,22-15+,23-7+
InChIKeyVDAIOWXBHZHSCR-XHCSGUHYSA-N
XLogP5.33
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile (CID 144502059) is 3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile is C=C/C(=C\C(=C/C)OC)C(=C)/C=C\C=C(/C)NCc1cccc(C#N)c1.
What is the InChIKey of 3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile?
The InChIKey is VDAIOWXBHZHSCR-XHCSGUHYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-6-22(15-23(7-2)26-5)18(3)10-8-11-19(4)25-17-21-13-9-12-20(14-21)16-24/h6-15,25H,1,3,17H2,2,4-5H3/b10-8-,19-11+,22-15+,23-7+.
What are the key properties of 3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile?
3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile has a molecular weight of 346.47 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2E,4Z,7E,9E)-7-ethenyl-9-methoxy-6-methylideneundeca-2,4,7,9-tetraen-2-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 144502059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).