N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide

C21H28N4 — CID 135198921

About N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide

N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide (PubChem CID 135198921) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide.

Molecular Properties

• Compound Name: N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide
• PubChem CID: 135198921
• Molecular Formula: C21H28N4
• Molecular Weight: 336.48 g/mol
• Exact Mass: 336.23
• IUPAC Name: N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide
• SMILES: C=N/C(C(=C)/N=C/C=C\C)=C(/C=C\C)C(=CC)C(=C)/C=N\C(C)=N\C
• InChI: InChI=1S/C21H28N4/c1-9-12-14-24-17(5)21(23-8)20(13-10-2)19(11-3)16(4)15-25-18(6)22-7/h9-15H,4-5,8H2,1-3,6-7H3/b12-9-,13-10-,19-11-,21-20+,22-18+,24-14+,25-15+
• InChIKey: SPONUUWNMFRGTF-WPQUGWTESA-N
• XLogP: 5.30
• TPSA: 49.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	336.48
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide?

The IUPAC name of N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide (CID 135198921) is N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide.

What is the SMILES notation for N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide?

The canonical SMILES for N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide is C=N/C(C(=C)/N=C/C=C\C)=C(/C=C\C)C(=CC)C(=C)/C=N\C(C)=N\C.

What is the InChIKey of N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide?

The InChIKey is SPONUUWNMFRGTF-WPQUGWTESA-N. The full InChI is InChI=1S/C21H28N4/c1-9-12-14-24-17(5)21(23-8)20(13-10-2)19(11-3)16(4)15-25-18(6)22-7/h9-15H,4-5,8H2,1-3,6-7H3/b12-9-,13-10-,19-11-,21-20+,22-18+,24-14+,25-15+.

What are the key properties of N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide?

N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide has a molecular weight of 336.48 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide is sourced from PubChem (CID 135198921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).