1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

C55H74N2O18S2 — CID 166506068

About 1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (PubChem CID 166506068) has the molecular formula C55H74N2O18S2 and a molecular weight of 1115.33 g/mol. Its IUPAC name is 1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
• PubChem CID: 166506068
• Molecular Formula: C55H74N2O18S2
• Molecular Weight: 1115.33 g/mol
• Exact Mass: 1114.44
• IUPAC Name: 1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
• SMILES: [C-]#[N+]/C(C#N)=C1\Sc2c(OCCCCCCCCC(=O)OCCCOC(=O)CCC(=O)OCCOC(=O)C(=C)C)cc(C)c(OCCCCCCCCC(=O)OCCCOC(=O)CCC(=O)OCCOC(=O)C(=C)C)c2S1
• InChI: InChI=1S/C55H74N2O18S2/c1-39(2)53(64)74-35-33-71-48(62)25-23-46(60)69-31-19-29-67-44(58)21-15-11-7-9-13-17-27-66-43-37-41(5)50(52-51(43)76-55(77-52)42(38-56)57-6)73-28-18-14-10-8-12-16-22-45(59)68-30-20-32-70-47(61)24-26-49(63)72-34-36-75-54(65)40(3)4/h37H,1,3,7-36H2,2,4-5H3/b55-42+
• InChIKey: ZAZWYLOJXXXVAY-DRMKESCYSA-N
• XLogP: 9.86
• TPSA: 257.01 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.33
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?

The IUPAC name of 1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (CID 166506068) is 1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

What is the SMILES notation for 1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?

The canonical SMILES for 1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is [C-]#[N+]/C(C#N)=C1\Sc2c(OCCCCCCCCC(=O)OCCCOC(=O)CCC(=O)OCCOC(=O)C(=C)C)cc(C)c(OCCCCCCCCC(=O)OCCCOC(=O)CCC(=O)OCCOC(=O)C(=C)C)c2S1.

What is the InChIKey of 1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?

The InChIKey is ZAZWYLOJXXXVAY-DRMKESCYSA-N. The full InChI is InChI=1S/C55H74N2O18S2/c1-39(2)53(64)74-35-33-71-48(62)25-23-46(60)69-31-19-29-67-44(58)21-15-11-7-9-13-17-27-66-43-37-41(5)50(52-51(43)76-55(77-52)42(38-56)57-6)73-28-18-14-10-8-12-16-22-45(59)68-30-20-32-70-47(61)24-26-49(63)72-34-36-75-54(65)40(3)4/h37H,1,3,7-36H2,2,4-5H3/b55-42+.

What are the key properties of 1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?

1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate has a molecular weight of 1115.33 g/mol, XLogP of 9.86, 42 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is sourced from PubChem (CID 166506068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).