(4Z,6E)-4-ethenyl-6-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylocta-4,6-dien-1-amine

C33H42N6 — CID 145246498

About (4Z,6E)-4-ethenyl-6-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylocta-4,6-dien-1-amine

(4Z,6E)-4-ethenyl-6-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylocta-4,6-dien-1-amine (PubChem CID 145246498) has the molecular formula C33H42N6 and a molecular weight of 522.74 g/mol. Its IUPAC name is (4Z,6E)-4-ethenyl-6-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylocta-4,6-dien-1-amine.

Molecular Properties

• Compound Name: (4Z,6E)-4-ethenyl-6-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylocta-4,6-dien-1-amine
• PubChem CID: 145246498
• Molecular Formula: C33H42N6
• Molecular Weight: 522.74 g/mol
• Exact Mass: 522.35
• IUPAC Name: (4Z,6E)-4-ethenyl-6-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylocta-4,6-dien-1-amine
• SMILES: C=C/C=C(\c1cc(-c2n[nH]c(=C/C)/c2=C/C(=C)C(/C=C(\C=C)CCCN(C)C)=C/C)[nH]c1C)n1cnc(C)c1
• InChI: InChI=1S/C33H42N6/c1-10-15-32(39-21-24(6)34-22-39)28-20-31(35-25(28)7)33-29(30(13-4)36-37-33)18-23(5)27(12-3)19-26(11-2)16-14-17-38(8)9/h10-13,15,18-22,35-36H,1-2,5,14,16-17H2,3-4,6-9H3/b26-19+,27-12+,29-18+,30-13+,32-15+
• InChIKey: YAWVDMKLFFKJKW-UHPSWRAYSA-N
• XLogP: 5.83
• TPSA: 65.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.74
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-4-ethenyl-6-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylocta-4,6-dien-1-amine?

The IUPAC name of (4Z,6E)-4-ethenyl-6-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylocta-4,6-dien-1-amine (CID 145246498) is (4Z,6E)-4-ethenyl-6-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylocta-4,6-dien-1-amine.

What is the SMILES notation for (4Z,6E)-4-ethenyl-6-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylocta-4,6-dien-1-amine?

The canonical SMILES for (4Z,6E)-4-ethenyl-6-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylocta-4,6-dien-1-amine is C=C/C=C(\c1cc(-c2n[nH]c(=C/C)/c2=C/C(=C)C(/C=C(\C=C)CCCN(C)C)=C/C)[nH]c1C)n1cnc(C)c1.

What is the InChIKey of (4Z,6E)-4-ethenyl-6-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylocta-4,6-dien-1-amine?

The InChIKey is YAWVDMKLFFKJKW-UHPSWRAYSA-N. The full InChI is InChI=1S/C33H42N6/c1-10-15-32(39-21-24(6)34-22-39)28-20-31(35-25(28)7)33-29(30(13-4)36-37-33)18-23(5)27(12-3)19-26(11-2)16-14-17-38(8)9/h10-13,15,18-22,35-36H,1-2,5,14,16-17H2,3-4,6-9H3/b26-19+,27-12+,29-18+,30-13+,32-15+.

What are the key properties of (4Z,6E)-4-ethenyl-6-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylocta-4,6-dien-1-amine?

(4Z,6E)-4-ethenyl-6-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylocta-4,6-dien-1-amine has a molecular weight of 522.74 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,6E)-4-ethenyl-6-[(3E)-3-[(5E)-5-ethylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylocta-4,6-dien-1-amine is sourced from PubChem (CID 145246498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).