4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

C39H36N6O6 — CID 155216371

About 4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (PubChem CID 155216371) has the molecular formula C39H36N6O6 and a molecular weight of 684.75 g/mol. Its IUPAC name is 4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
• PubChem CID: 155216371
• Molecular Formula: C39H36N6O6
• Molecular Weight: 684.75 g/mol
• Exact Mass: 684.27
• IUPAC Name: 4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
• SMILES: C=C(C)C(=O)OCCOC(=O)CCC(=O)OCC1(C)Nc2cccc3ccc(/N=N/c4ccc(/N=N/c5ccccc5)c5ccccc45)c(c23)N1
• InChI: InChI=1S/C39H36N6O6/c1-25(2)38(48)50-23-22-49-34(46)20-21-35(47)51-24-39(3)40-32-15-9-10-26-16-17-33(37(41-39)36(26)32)45-44-31-19-18-30(28-13-7-8-14-29(28)31)43-42-27-11-5-4-6-12-27/h4-19,40-41H,1,20-24H2,2-3H3/b43-42+,45-44+
• InChIKey: IKVSPEHXGKJFQP-NITPHVIHSA-N
• XLogP: 9.36
• TPSA: 152.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.75
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?

The IUPAC name of 4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (CID 155216371) is 4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

What is the SMILES notation for 4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?

The canonical SMILES for 4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is C=C(C)C(=O)OCCOC(=O)CCC(=O)OCC1(C)Nc2cccc3ccc(/N=N/c4ccc(/N=N/c5ccccc5)c5ccccc45)c(c23)N1.

What is the InChIKey of 4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?

The InChIKey is IKVSPEHXGKJFQP-NITPHVIHSA-N. The full InChI is InChI=1S/C39H36N6O6/c1-25(2)38(48)50-23-22-49-34(46)20-21-35(47)51-24-39(3)40-32-15-9-10-26-16-17-33(37(41-39)36(26)32)45-44-31-19-18-30(28-13-7-8-14-29(28)31)43-42-27-11-5-4-6-12-27/h4-19,40-41H,1,20-24H2,2-3H3/b43-42+,45-44+.

What are the key properties of 4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?

4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate has a molecular weight of 684.75 g/mol, XLogP of 9.36, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[[2-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is sourced from PubChem (CID 155216371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).