[(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium

C17H20N4+2 — CID 139483169

IUPAC[(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium
SMILESC=[N+](/C=C\C(C#N)=C/C)CCCC[n+]1ccc(C#N)cc1
InChIInChI=1S/C17H20N4/c1-3-16(14-18)6-11-20(2)9-4-5-10-21-12-7-17(15-19)8-13-21/h3,6-8,11-13H,2,4-5,9-10H2,1H3/q+2/b11-6-,16-3+
InChIKeyILKAEEGEBPEIED-AABAKTMMSA-N
MW280.38 g/mol
LogP2.32
Rot. Bonds7

About [(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium

[(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium (PubChem CID 139483169) has the molecular formula C17H20N4+2 and a molecular weight of 280.38 g/mol. Its IUPAC name is [(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium.

Molecular Properties

Compound Name[(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium
PubChem CID139483169
Molecular FormulaC17H20N4+2
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name[(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium
SMILESC=[N+](/C=C\C(C#N)=C/C)CCCC[n+]1ccc(C#N)cc1
InChIInChI=1S/C17H20N4/c1-3-16(14-18)6-11-20(2)9-4-5-10-21-12-7-17(15-19)8-13-21/h3,6-8,11-13H,2,4-5,9-10H2,1H3/q+2/b11-6-,16-3+
InChIKeyILKAEEGEBPEIED-AABAKTMMSA-N
XLogP2.32
TPSA54.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium?
The IUPAC name of [(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium (CID 139483169) is [(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium.
What is the SMILES notation for [(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium?
The canonical SMILES for [(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium is C=[N+](/C=C\C(C#N)=C/C)CCCC[n+]1ccc(C#N)cc1.
What is the InChIKey of [(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium?
The InChIKey is ILKAEEGEBPEIED-AABAKTMMSA-N. The full InChI is InChI=1S/C17H20N4/c1-3-16(14-18)6-11-20(2)9-4-5-10-21-12-7-17(15-19)8-13-21/h3,6-8,11-13H,2,4-5,9-10H2,1H3/q+2/b11-6-,16-3+.
What are the key properties of [(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium?
[(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium has a molecular weight of 280.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-3-cyanopenta-1,3-dienyl]-[4-(4-cyanopyridin-1-ium-1-yl)butyl]-methylideneazanium is sourced from PubChem (CID 139483169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).