[(Z)-1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-methoxyethenyl] N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanimidate

C34H49N13O3 — CID 135980722

About [(Z)-1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-methoxyethenyl] N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanimidate

[(Z)-1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-methoxyethenyl] N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanimidate (PubChem CID 135980722) has the molecular formula C34H49N13O3 and a molecular weight of 687.85 g/mol. Its IUPAC name is [(Z)-1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-methoxyethenyl] N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanimidate.

Molecular Properties

• Compound Name: [(Z)-1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-methoxyethenyl] N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanimidate
• PubChem CID: 135980722
• Molecular Formula: C34H49N13O3
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.41
• IUPAC Name: [(Z)-1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-methoxyethenyl] N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanimidate
• SMILES: CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(/N=N/C(=C/OC)O/C=N/c3ccc4[nH]c(=O)[nH]c4c3)cc2)n1
• InChI: InChI=1S/C34H49N13O3/c1-6-46(7-2)20-10-18-35-31-41-32(36-19-11-21-47(8-3)9-4)43-33(42-31)38-25-12-14-26(15-13-25)44-45-30(23-49-5)50-24-37-27-16-17-28-29(22-27)40-34(48)39-28/h12-17,22-24H,6-11,18-21H2,1-5H3,(H2,39,40,48)(H3,35,36,38,41,42,43)/b30-23-,37-24+,45-44+
• InChIKey: BZHVLELZTVNMCP-AZZGRTRJSA-N
• XLogP: 5.98
• TPSA: 185.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-methoxyethenyl] N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanimidate?

The IUPAC name of [(Z)-1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-methoxyethenyl] N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanimidate (CID 135980722) is [(Z)-1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-methoxyethenyl] N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanimidate.

What is the SMILES notation for [(Z)-1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-methoxyethenyl] N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanimidate?

The canonical SMILES for [(Z)-1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-methoxyethenyl] N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanimidate is CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(/N=N/C(=C/OC)O/C=N/c3ccc4[nH]c(=O)[nH]c4c3)cc2)n1.

What is the InChIKey of [(Z)-1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-methoxyethenyl] N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanimidate?

The InChIKey is BZHVLELZTVNMCP-AZZGRTRJSA-N. The full InChI is InChI=1S/C34H49N13O3/c1-6-46(7-2)20-10-18-35-31-41-32(36-19-11-21-47(8-3)9-4)43-33(42-31)38-25-12-14-26(15-13-25)44-45-30(23-49-5)50-24-37-27-16-17-28-29(22-27)40-34(48)39-28/h12-17,22-24H,6-11,18-21H2,1-5H3,(H2,39,40,48)(H3,35,36,38,41,42,43)/b30-23-,37-24+,45-44+.

What are the key properties of [(Z)-1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-methoxyethenyl] N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanimidate?

[(Z)-1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-methoxyethenyl] N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanimidate has a molecular weight of 687.85 g/mol, XLogP of 5.98, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-methoxyethenyl] N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanimidate is sourced from PubChem (CID 135980722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).