3-[1-[2-[4-[4-[4-[2-[4-(4-azaniumylbutyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl-(diaminomethylidene)azanium chloride

C36H60ClN18O5+ — CID 135953404

About 3-[1-[2-[4-[4-[4-[2-[4-(4-azaniumylbutyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl-(diaminomethylidene)azanium chloride

3-[1-[2-[4-[4-[4-[2-[4-(4-azaniumylbutyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl-(diaminomethylidene)azanium chloride (PubChem CID 135953404) has the molecular formula C36H60ClN18O5+ and a molecular weight of 860.45 g/mol. Its IUPAC name is 3-[1-[2-[4-[4-[4-[2-[4-(4-azaniumylbutyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl-(diaminomethylidene)azanium chloride.

Molecular Properties

• Compound Name: 3-[1-[2-[4-[4-[4-[2-[4-(4-azaniumylbutyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl-(diaminomethylidene)azanium chloride
• PubChem CID: 135953404
• Molecular Formula: C36H60ClN18O5+
• Molecular Weight: 860.45 g/mol
• Exact Mass: 859.47
• IUPAC Name: 3-[1-[2-[4-[4-[4-[2-[4-(4-azaniumylbutyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl-(diaminomethylidene)azanium chloride
• SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)n1.[Cl-]
• InChI: InChI=1S/C36H58N18O5.ClH/c1-2-19-57-21-23-59-24-22-58-20-10-41-34-42-35(51-15-11-49(12-16-51)31(55)27-53-25-29(45-47-53)6-3-4-8-37)44-36(43-34)52-17-13-50(14-18-52)32(56)28-54-26-30(46-48-54)7-5-9-40-33(38)39;/h1,25-26H,3-24,27-28,37H2,(H4,38,39,40)(H,41,42,43,44);1H/p+1
• InChIKey: XKWSCPZVMRRPBK-UHFFFAOYSA-O
• XLogP: -8.30
• TPSA: 280.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.45
LogP ≤ 5	-8.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-[2-[4-[4-[4-[2-[4-(4-azaniumylbutyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl-(diaminomethylidene)azanium chloride?

The IUPAC name of 3-[1-[2-[4-[4-[4-[2-[4-(4-azaniumylbutyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl-(diaminomethylidene)azanium chloride (CID 135953404) is 3-[1-[2-[4-[4-[4-[2-[4-(4-azaniumylbutyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl-(diaminomethylidene)azanium chloride.

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

The canonical SMILES for 3-[1-[2-[4-[4-[4-[2-[4-(4-azaniumylbutyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl-(diaminomethylidene)azanium chloride is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCC[NH+]=C(N)N)nn3)CC2)n1.[Cl-].

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

The InChIKey is XKWSCPZVMRRPBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H58N18O5.ClH/c1-2-19-57-21-23-59-24-22-58-20-10-41-34-42-35(51-15-11-49(12-16-51)31(55)27-53-25-29(45-47-53)6-3-4-8-37)44-36(43-34)52-17-13-50(14-18-52)32(56)28-54-26-30(46-48-54)7-5-9-40-33(38)39;/h1,25-26H,3-24,27-28,37H2,(H4,38,39,40)(H,41,42,43,44);1H/p+1.

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

3-[1-[2-[4-[4-[4-[2-[4-(4-azaniumylbutyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl-(diaminomethylidene)azanium chloride has a molecular weight of 860.45 g/mol, XLogP of -8.30, 25 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[4-[4-[4-[2-[4-(4-azaniumylbutyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]triazol-4-yl]propyl-(diaminomethylidene)azanium chloride is sourced from PubChem (CID 135953404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).