10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate

C47H62N4O5 — CID 59513150

About 10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate

10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate (PubChem CID 59513150) has the molecular formula C47H62N4O5 and a molecular weight of 763.04 g/mol. Its IUPAC name is 10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate
• PubChem CID: 59513150
• Molecular Formula: C47H62N4O5
• Molecular Weight: 763.04 g/mol
• Exact Mass: 762.47
• IUPAC Name: 10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCCCCCCOc1ccc(/N=N/c2ccc3c4c(cccc24)NC(C)(COc2ccc(OCC(C)(C)C(C)(C)C)cc2)N3)cc1
• InChI: InChI=1S/C47H62N4O5/c1-34(2)44(52)54-31-16-14-12-10-9-11-13-15-30-53-36-22-20-35(21-23-36)50-51-40-28-29-42-43-39(40)18-17-19-41(43)48-47(8,49-42)33-56-38-26-24-37(25-27-38)55-32-46(6,7)45(3,4)5/h17-29,48-49H,1,9-16,30-33H2,2-8H3/b51-50+
• InChIKey: YQYQMPDYEJWSJN-VPWQGRENSA-N
• XLogP: 12.96
• TPSA: 102.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.04
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate?

The IUPAC name of 10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate (CID 59513150) is 10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate.

What is the SMILES notation for 10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate?

The canonical SMILES for 10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCOc1ccc(/N=N/c2ccc3c4c(cccc24)NC(C)(COc2ccc(OCC(C)(C)C(C)(C)C)cc2)N3)cc1.

What is the InChIKey of 10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate?

The InChIKey is YQYQMPDYEJWSJN-VPWQGRENSA-N. The full InChI is InChI=1S/C47H62N4O5/c1-34(2)44(52)54-31-16-14-12-10-9-11-13-15-30-53-36-22-20-35(21-23-36)50-51-40-28-29-42-43-39(40)18-17-19-41(43)48-47(8,49-42)33-56-38-26-24-37(25-27-38)55-32-46(6,7)45(3,4)5/h17-29,48-49H,1,9-16,30-33H2,2-8H3/b51-50+.

What are the key properties of 10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate?

10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate has a molecular weight of 763.04 g/mol, XLogP of 12.96, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[[2-methyl-2-[[4-(2,2,3,3-tetramethylbutoxy)phenoxy]methyl]-1,3-dihydroperimidin-6-yl]diazenyl]phenoxy]decyl 2-methylprop-2-enoate is sourced from PubChem (CID 59513150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).