(2E,4Z)-N-[(Z,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]hepta-2,4,6-trien-3-amine

C₁₈H₂₁N — CID 146638964

About (2E,4Z)-N-[(Z,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]hepta-2,4,6-trien-3-amine

(2E,4Z)-N-[(Z,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]hepta-2,4,6-trien-3-amine (PubChem CID 146638964) has the molecular formula C₁₈H₂₁N and a molecular weight of 251.37 g/mol. Its IUPAC name is (2E,4Z)-N-[(Z,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]hepta-2,4,6-trien-3-amine.

Molecular Properties

• Compound Name: (2E,4Z)-N-[(Z,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]hepta-2,4,6-trien-3-amine
• PubChem CID: 146638964
• Molecular Formula: C₁₈H₂₁N
• Molecular Weight: 251.37 g/mol
• Exact Mass: 251.17
• IUPAC Name: (2E,4Z)-N-[(Z,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]hepta-2,4,6-trien-3-amine
• SMILES: C=C/C=C\C(=C/C)NC(/C=C\C)=c1\ccccc1=C
• InChI: InChI=1S/C18H21N/c1-5-8-13-16(7-3)19-18(11-6-2)17-14-10-9-12-15(17)4/h5-14,19H,1,4H2,2-3H3/b11-6-,13-8-,16-7+,18-17+
• InChIKey: LFWJARAZBLJKFB-LLHADGEQSA-N
• XLogP: 3.02
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	251.37
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-[(Z,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]hepta-2,4,6-trien-3-amine?

The IUPAC name of (2E,4Z)-N-[(Z,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]hepta-2,4,6-trien-3-amine (CID 146638964) is (2E,4Z)-N-[(Z,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]hepta-2,4,6-trien-3-amine.

What is the SMILES notation for (2E,4Z)-N-[(Z,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]hepta-2,4,6-trien-3-amine?

The canonical SMILES for (2E,4Z)-N-[(Z,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]hepta-2,4,6-trien-3-amine is C=C/C=C\C(=C/C)NC(/C=C\C)=c1\ccccc1=C.

What is the InChIKey of (2E,4Z)-N-[(Z,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]hepta-2,4,6-trien-3-amine?

The InChIKey is LFWJARAZBLJKFB-LLHADGEQSA-N. The full InChI is InChI=1S/C18H21N/c1-5-8-13-16(7-3)19-18(11-6-2)17-14-10-9-12-15(17)4/h5-14,19H,1,4H2,2-3H3/b11-6-,13-8-,16-7+,18-17+.

What are the key properties of (2E,4Z)-N-[(Z,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]hepta-2,4,6-trien-3-amine?

(2E,4Z)-N-[(Z,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]hepta-2,4,6-trien-3-amine has a molecular weight of 251.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-N-[(Z,1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 146638964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146638964 — identifiers, structure, computed properties (public domain)

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