(2E)-N-[(E)-but-2-enylidene]-N'-[C-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-methylcarbonimidoyl]-2-[(Z)-3-[(2E)-3-methylidene-2-[(6Z)-6-propylidenecyclohexa-2,4-dien-1-ylidene]-4-pyridinyl]prop-1-enyl]penta-2,4-dienimidamide

C36H40N4 — CID 166885771

About (2E)-N-[(E)-but-2-enylidene]-N'-[C-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-methylcarbonimidoyl]-2-[(Z)-3-[(2E)-3-methylidene-2-[(6Z)-6-propylidenecyclohexa-2,4-dien-1-ylidene]-4-pyridinyl]prop-1-enyl]penta-2,4-dienimidamide

(2E)-N-[(E)-but-2-enylidene]-N'-[C-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-methylcarbonimidoyl]-2-[(Z)-3-[(2E)-3-methylidene-2-[(6Z)-6-propylidenecyclohexa-2,4-dien-1-ylidene]-4-pyridinyl]prop-1-enyl]penta-2,4-dienimidamide (PubChem CID 166885771) has the molecular formula C36H40N4 and a molecular weight of 528.74 g/mol. Its IUPAC name is (2E)-N-[(E)-but-2-enylidene]-N'-[C-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-methylcarbonimidoyl]-2-[(Z)-3-[(2E)-3-methylidene-2-[(6Z)-6-propylidenecyclohexa-2,4-dien-1-ylidene]-4-pyridinyl]prop-1-enyl]penta-2,4-dienimidamide.

Molecular Properties

• Compound Name: (2E)-N-[(E)-but-2-enylidene]-N'-[C-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-methylcarbonimidoyl]-2-[(Z)-3-[(2E)-3-methylidene-2-[(6Z)-6-propylidenecyclohexa-2,4-dien-1-ylidene]-4-pyridinyl]prop-1-enyl]penta-2,4-dienimidamide
• PubChem CID: 166885771
• Molecular Formula: C36H40N4
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.33
• IUPAC Name: (2E)-N-[(E)-but-2-enylidene]-N'-[C-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-methylcarbonimidoyl]-2-[(Z)-3-[(2E)-3-methylidene-2-[(6Z)-6-propylidenecyclohexa-2,4-dien-1-ylidene]-4-pyridinyl]prop-1-enyl]penta-2,4-dienimidamide
• SMILES: C=C/C=C(/C=C\Cc1ccn/c(=c2/cccc/c2=C/CC)c1=C)C(=N\C(=NC)C(=C)/C=C\C=C/C)\N=C\C=C\C
• InChI: InChI=1S/C36H40N4/c1-8-12-14-20-28(5)35(37-7)40-36(39-26-13-9-2)32(19-11-4)23-17-22-30-25-27-38-34(29(30)6)33-24-16-15-21-31(33)18-10-3/h8-9,11-21,23-27H,4-6,10,22H2,1-3,7H3/b12-8-,13-9+,20-14-,23-17-,31-18+,32-19+,34-33+,37-35+,39-26+,40-36-
• InChIKey: FCKZPLNMNULATN-FYETWYLOSA-N
• XLogP: 6.94
• TPSA: 49.97 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(E)-but-2-enylidene]-N'-[C-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-methylcarbonimidoyl]-2-[(Z)-3-[(2E)-3-methylidene-2-[(6Z)-6-propylidenecyclohexa-2,4-dien-1-ylidene]-4-pyridinyl]prop-1-enyl]penta-2,4-dienimidamide?

The IUPAC name of (2E)-N-[(E)-but-2-enylidene]-N'-[C-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-methylcarbonimidoyl]-2-[(Z)-3-[(2E)-3-methylidene-2-[(6Z)-6-propylidenecyclohexa-2,4-dien-1-ylidene]-4-pyridinyl]prop-1-enyl]penta-2,4-dienimidamide (CID 166885771) is (2E)-N-[(E)-but-2-enylidene]-N'-[C-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-methylcarbonimidoyl]-2-[(Z)-3-[(2E)-3-methylidene-2-[(6Z)-6-propylidenecyclohexa-2,4-dien-1-ylidene]-4-pyridinyl]prop-1-enyl]penta-2,4-dienimidamide.

What is the SMILES notation for (2E)-N-[(E)-but-2-enylidene]-N'-[C-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-methylcarbonimidoyl]-2-[(Z)-3-[(2E)-3-methylidene-2-[(6Z)-6-propylidenecyclohexa-2,4-dien-1-ylidene]-4-pyridinyl]prop-1-enyl]penta-2,4-dienimidamide?

The canonical SMILES for (2E)-N-[(E)-but-2-enylidene]-N'-[C-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-methylcarbonimidoyl]-2-[(Z)-3-[(2E)-3-methylidene-2-[(6Z)-6-propylidenecyclohexa-2,4-dien-1-ylidene]-4-pyridinyl]prop-1-enyl]penta-2,4-dienimidamide is C=C/C=C(/C=C\Cc1ccn/c(=c2/cccc/c2=C/CC)c1=C)C(=N\C(=NC)C(=C)/C=C\C=C/C)\N=C\C=C\C.

What is the InChIKey of (2E)-N-[(E)-but-2-enylidene]-N'-[C-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-methylcarbonimidoyl]-2-[(Z)-3-[(2E)-3-methylidene-2-[(6Z)-6-propylidenecyclohexa-2,4-dien-1-ylidene]-4-pyridinyl]prop-1-enyl]penta-2,4-dienimidamide?

The InChIKey is FCKZPLNMNULATN-FYETWYLOSA-N. The full InChI is InChI=1S/C36H40N4/c1-8-12-14-20-28(5)35(37-7)40-36(39-26-13-9-2)32(19-11-4)23-17-22-30-25-27-38-34(29(30)6)33-24-16-15-21-31(33)18-10-3/h8-9,11-21,23-27H,4-6,10,22H2,1-3,7H3/b12-8-,13-9+,20-14-,23-17-,31-18+,32-19+,34-33+,37-35+,39-26+,40-36-.

What are the key properties of (2E)-N-[(E)-but-2-enylidene]-N'-[C-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-methylcarbonimidoyl]-2-[(Z)-3-[(2E)-3-methylidene-2-[(6Z)-6-propylidenecyclohexa-2,4-dien-1-ylidene]-4-pyridinyl]prop-1-enyl]penta-2,4-dienimidamide?

(2E)-N-[(E)-but-2-enylidene]-N'-[C-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-methylcarbonimidoyl]-2-[(Z)-3-[(2E)-3-methylidene-2-[(6Z)-6-propylidenecyclohexa-2,4-dien-1-ylidene]-4-pyridinyl]prop-1-enyl]penta-2,4-dienimidamide has a molecular weight of 528.74 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[(E)-but-2-enylidene]-N'-[C-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-methylcarbonimidoyl]-2-[(Z)-3-[(2E)-3-methylidene-2-[(6Z)-6-propylidenecyclohexa-2,4-dien-1-ylidene]-4-pyridinyl]prop-1-enyl]penta-2,4-dienimidamide is sourced from PubChem (CID 166885771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).