[(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium

C34H44N8O2S2+2 — CID 143373708

About [(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium

[(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium (PubChem CID 143373708) has the molecular formula C34H44N8O2S2+2 and a molecular weight of 660.91 g/mol. Its IUPAC name is [(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: [(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium
• PubChem CID: 143373708
• Molecular Formula: C34H44N8O2S2+2
• Molecular Weight: 660.91 g/mol
• Exact Mass: 660.30
• IUPAC Name: [(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium
• SMILES: C/C=C(\C=C/[NH2+]CC(=O)NCCSSCCNC(=O)C[n+]1ccc(/C=N/N(C)c2ccccc2)cc1)/C=N/N(C)c1ccccc1
• InChI: InChI=1S/C34H42N8O2S2/c1-4-29(25-38-40(2)31-11-7-5-8-12-31)15-18-35-27-33(43)36-19-23-45-46-24-20-37-34(44)28-42-21-16-30(17-22-42)26-39-41(3)32-13-9-6-10-14-32/h4-18,21-22,25-26,35H,19-20,23-24,27-28H2,1-3H3,(H-,36,37,43,44)/p+2/b18-15-,29-4+,38-25+
• InChIKey: FHIDTMJDCVHGDP-PDHLSRQFSA-P
• XLogP: 3.20
• TPSA: 109.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.91
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium?

The IUPAC name of [(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium (CID 143373708) is [(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium.

What is the SMILES notation for [(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium?

The canonical SMILES for [(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium is C/C=C(\C=C/[NH2+]CC(=O)NCCSSCCNC(=O)C[n+]1ccc(/C=N/N(C)c2ccccc2)cc1)/C=N/N(C)c1ccccc1.

What is the InChIKey of [(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium?

The InChIKey is FHIDTMJDCVHGDP-PDHLSRQFSA-P. The full InChI is InChI=1S/C34H42N8O2S2/c1-4-29(25-38-40(2)31-11-7-5-8-12-31)15-18-35-27-33(43)36-19-23-45-46-24-20-37-34(44)28-42-21-16-30(17-22-42)26-39-41(3)32-13-9-6-10-14-32/h4-18,21-22,25-26,35H,19-20,23-24,27-28H2,1-3H3,(H-,36,37,43,44)/p+2/b18-15-,29-4+,38-25+.

What are the key properties of [(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium?

[(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium has a molecular weight of 660.91 g/mol, XLogP of 3.20, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,3E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-1,3-dienyl]-[2-[2-[2-[[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]azanium is sourced from PubChem (CID 143373708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).