4-[[2-[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]-N-[3-(dipentylamino)propyl]benzamide

C40H50N12O5 — CID 135982213

About 4-[[2-[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]-N-[3-(dipentylamino)propyl]benzamide

4-[[2-[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]-N-[3-(dipentylamino)propyl]benzamide (PubChem CID 135982213) has the molecular formula C40H50N12O5 and a molecular weight of 778.92 g/mol. Its IUPAC name is 4-[[2-[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]-N-[3-(dipentylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]-N-[3-(dipentylamino)propyl]benzamide
• PubChem CID: 135982213
• Molecular Formula: C40H50N12O5
• Molecular Weight: 778.92 g/mol
• Exact Mass: 778.40
• IUPAC Name: 4-[[2-[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]-N-[3-(dipentylamino)propyl]benzamide
• SMILES: CCCCCN(CCCCC)CCCNC(=O)c1ccc(Nc2nc(Nc3ccc(/N=N/C(C(C)=O)C(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)cc3)[nH]c(=O)n2)cc1
• InChI: InChI=1S/C40H50N12O5/c1-4-6-8-22-52(23-9-7-5-2)24-10-21-41-35(54)27-11-13-28(14-12-27)43-37-47-38(49-40(57)48-37)44-29-15-17-30(18-16-29)50-51-34(26(3)53)36(55)42-31-19-20-32-33(25-31)46-39(56)45-32/h11-20,25,34H,4-10,21-24H2,1-3H3,(H,41,54)(H,42,55)(H2,45,46,56)(H3,43,44,47,48,49,57)/b51-50+
• InChIKey: JKNIZNVDFZZVAF-VPWQGRENSA-N
• XLogP: 6.30
• TPSA: 234.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	778.92
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]-N-[3-(dipentylamino)propyl]benzamide?

The IUPAC name of 4-[[2-[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]-N-[3-(dipentylamino)propyl]benzamide (CID 135982213) is 4-[[2-[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]-N-[3-(dipentylamino)propyl]benzamide.

What is the SMILES notation for 4-[[2-[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]-N-[3-(dipentylamino)propyl]benzamide?

The canonical SMILES for 4-[[2-[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]-N-[3-(dipentylamino)propyl]benzamide is CCCCCN(CCCCC)CCCNC(=O)c1ccc(Nc2nc(Nc3ccc(/N=N/C(C(C)=O)C(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)cc3)[nH]c(=O)n2)cc1.

What is the InChIKey of 4-[[2-[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]-N-[3-(dipentylamino)propyl]benzamide?

The InChIKey is JKNIZNVDFZZVAF-VPWQGRENSA-N. The full InChI is InChI=1S/C40H50N12O5/c1-4-6-8-22-52(23-9-7-5-2)24-10-21-41-35(54)27-11-13-28(14-12-27)43-37-47-38(49-40(57)48-37)44-29-15-17-30(18-16-29)50-51-34(26(3)53)36(55)42-31-19-20-32-33(25-31)46-39(56)45-32/h11-20,25,34H,4-10,21-24H2,1-3H3,(H,41,54)(H,42,55)(H2,45,46,56)(H3,43,44,47,48,49,57)/b51-50+.

What are the key properties of 4-[[2-[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]-N-[3-(dipentylamino)propyl]benzamide?

4-[[2-[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]-N-[3-(dipentylamino)propyl]benzamide has a molecular weight of 778.92 g/mol, XLogP of 6.30, 22 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]-N-[3-(dipentylamino)propyl]benzamide is sourced from PubChem (CID 135982213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).