3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-azaniumylbutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]triazol-4-yl]propyl-(diaminomethylidene)azanium

C39H66N18O6+2 — CID 146674558

About 3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-azaniumylbutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]triazol-4-yl]propyl-(diaminomethylidene)azanium

3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-azaniumylbutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]triazol-4-yl]propyl-(diaminomethylidene)azanium (PubChem CID 146674558) has the molecular formula C39H66N18O6+2 and a molecular weight of 883.08 g/mol. Its IUPAC name is 3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-azaniumylbutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]triazol-4-yl]propyl-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: 3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-azaniumylbutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]triazol-4-yl]propyl-(diaminomethylidene)azanium
• PubChem CID: 146674558
• Molecular Formula: C39H66N18O6+2
• Molecular Weight: 883.08 g/mol
• Exact Mass: 882.54
• IUPAC Name: 3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-azaniumylbutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]triazol-4-yl]propyl-(diaminomethylidene)azanium
• SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1
• InChI: InChI=1S/C39H64N18O6/c1-4-21-61-23-25-63-26-24-62-22-12-44-37-45-38(54-17-13-52(14-18-54)34(59)29(2)56-27-32(48-50-56)9-7-11-43-36(41)42)47-39(46-37)55-19-15-53(16-20-55)35(60)33(30(3)58)57-28-31(49-51-57)8-5-6-10-40/h1,27-30,33,58H,5-26,40H2,2-3H3,(H4,41,42,43)(H,44,45,46,47)/p+2/t29-,30+,33-/m0/s1
• InChIKey: WPOOCDGOBZFSJL-VATRQPNGSA-P
• XLogP: -4.82
• TPSA: 300.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.08
LogP ≤ 5	-4.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-azaniumylbutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]triazol-4-yl]propyl-(diaminomethylidene)azanium?

The IUPAC name of 3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-azaniumylbutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]triazol-4-yl]propyl-(diaminomethylidene)azanium (CID 146674558) is 3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-azaniumylbutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]triazol-4-yl]propyl-(diaminomethylidene)azanium.

What is the SMILES notation for 3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-azaniumylbutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]triazol-4-yl]propyl-(diaminomethylidene)azanium?

The canonical SMILES for 3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-azaniumylbutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]triazol-4-yl]propyl-(diaminomethylidene)azanium is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC[NH+]=C(N)N)nn3)CC2)n1.

What is the InChIKey of 3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-azaniumylbutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]triazol-4-yl]propyl-(diaminomethylidene)azanium?

The InChIKey is WPOOCDGOBZFSJL-VATRQPNGSA-P. The full InChI is InChI=1S/C39H64N18O6/c1-4-21-61-23-25-63-26-24-62-22-12-44-37-45-38(54-17-13-52(14-18-54)34(59)29(2)56-27-32(48-50-56)9-7-11-43-36(41)42)47-39(46-37)55-19-15-53(16-20-55)35(60)33(30(3)58)57-28-31(49-51-57)8-5-6-10-40/h1,27-30,33,58H,5-26,40H2,2-3H3,(H4,41,42,43)(H,44,45,46,47)/p+2/t29-,30+,33-/m0/s1.

What are the key properties of 3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-azaniumylbutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]triazol-4-yl]propyl-(diaminomethylidene)azanium?

3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-azaniumylbutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]triazol-4-yl]propyl-(diaminomethylidene)azanium has a molecular weight of 883.08 g/mol, XLogP of -4.82, 26 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2S)-1-[4-[4-[4-[(2S,3R)-2-[4-(4-azaniumylbutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]triazol-4-yl]propyl-(diaminomethylidene)azanium is sourced from PubChem (CID 146674558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).