(Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine

C25H42N4 — CID 167523117

IUPAC(Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine
SMILESC=Cc1cnccc1N=C.C=N/N=C\C=C1\C=CC=CC1.CC.CC.CC.CC
InChIInChI=1S/C9H10N2.C8H8N2.4C2H6/c1-10-11-8-7-9-5-3-2-4-6-9;1-3-7-6-10-5-4-8(7)9-2;4*1-2/h2-5,7-8H,1,6H2;3-6H,1-2H2;4*1-2H3/b9-7-,11-8-;;;;;
InChIKeyNHXSJBURYCMFKL-GNUJWCHESA-N
MW398.64 g/mol
LogP8.28
Rot. Bonds4

About (Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine

(Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine (PubChem CID 167523117) has the molecular formula C25H42N4 and a molecular weight of 398.64 g/mol. Its IUPAC name is (Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine.

Molecular Properties

Compound Name(Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine
PubChem CID167523117
Molecular FormulaC25H42N4
Molecular Weight398.64 g/mol
Exact Mass398.34
IUPAC Name(Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine
SMILESC=Cc1cnccc1N=C.C=N/N=C\C=C1\C=CC=CC1.CC.CC.CC.CC
InChIInChI=1S/C9H10N2.C8H8N2.4C2H6/c1-10-11-8-7-9-5-3-2-4-6-9;1-3-7-6-10-5-4-8(7)9-2;4*1-2/h2-5,7-8H,1,6H2;3-6H,1-2H2;4*1-2H3/b9-7-,11-8-;;;;;
InChIKeyNHXSJBURYCMFKL-GNUJWCHESA-N
XLogP8.28
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.64
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine?
The IUPAC name of (Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine (CID 167523117) is (Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine.
What is the SMILES notation for (Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine?
The canonical SMILES for (Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine is C=Cc1cnccc1N=C.C=N/N=C\C=C1\C=CC=CC1.CC.CC.CC.CC.
What is the InChIKey of (Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine?
The InChIKey is NHXSJBURYCMFKL-GNUJWCHESA-N. The full InChI is InChI=1S/C9H10N2.C8H8N2.4C2H6/c1-10-11-8-7-9-5-3-2-4-6-9;1-3-7-6-10-5-4-8(7)9-2;4*1-2/h2-5,7-8H,1,6H2;3-6H,1-2H2;4*1-2H3/b9-7-,11-8-;;;;;.
What are the key properties of (Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine?
(Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine has a molecular weight of 398.64 g/mol, XLogP of 8.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-cyclohexa-2,4-dien-1-ylidene-N-(methylideneamino)ethanimine;ethane;N-(3-ethenyl-4-pyridinyl)methanimine is sourced from PubChem (CID 167523117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).