[(5S)-5-(4-butyltriazol-1-yl)-6-[4-[4-[4-[2-[4-(2-hydroxypropyl)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]-6-oxohexyl]azanium chloride

C39H64ClN15O6 — CID 25102328

About [(5S)-5-(4-butyltriazol-1-yl)-6-[4-[4-[4-[2-[4-(2-hydroxypropyl)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]-6-oxohexyl]azanium chloride

[(5S)-5-(4-butyltriazol-1-yl)-6-[4-[4-[4-[2-[4-(2-hydroxypropyl)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]-6-oxohexyl]azanium chloride (PubChem CID 25102328) has the molecular formula C39H64ClN15O6 and a molecular weight of 874.49 g/mol. Its IUPAC name is [(5S)-5-(4-butyltriazol-1-yl)-6-[4-[4-[4-[2-[4-(2-hydroxypropyl)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]-6-oxohexyl]azanium chloride.

Molecular Properties

• Compound Name: [(5S)-5-(4-butyltriazol-1-yl)-6-[4-[4-[4-[2-[4-(2-hydroxypropyl)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]-6-oxohexyl]azanium chloride
• PubChem CID: 25102328
• Molecular Formula: C39H64ClN15O6
• Molecular Weight: 874.49 g/mol
• Exact Mass: 873.49
• IUPAC Name: [(5S)-5-(4-butyltriazol-1-yl)-6-[4-[4-[4-[2-[4-(2-hydroxypropyl)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]-6-oxohexyl]azanium chloride
• SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)n1.[Cl-]
• InChI: InChI=1S/C39H63N15O6.ClH/c1-4-6-9-32-29-54(48-45-32)34(10-7-8-11-40)36(57)50-15-19-52(20-16-50)39-43-37(41-12-22-59-24-26-60-25-23-58-21-5-2)42-38(44-39)51-17-13-49(14-18-51)35(56)30-53-28-33(46-47-53)27-31(3)55;/h2,28-29,31,34,55H,4,6-27,30,40H2,1,3H3,(H,41,42,43,44);1H/t31?,34-;/m0./s1
• InChIKey: OCIBEDIVIFOADU-GNKIJJCQSA-N
• XLogP: -3.93
• TPSA: 234.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.49
LogP ≤ 5	-3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(4-butyltriazol-1-yl)-6-[4-[4-[4-[2-[4-(2-hydroxypropyl)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]-6-oxohexyl]azanium chloride?

The IUPAC name of [(5S)-5-(4-butyltriazol-1-yl)-6-[4-[4-[4-[2-[4-(2-hydroxypropyl)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]-6-oxohexyl]azanium chloride (CID 25102328) is [(5S)-5-(4-butyltriazol-1-yl)-6-[4-[4-[4-[2-[4-(2-hydroxypropyl)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]-6-oxohexyl]azanium chloride.

What is the SMILES notation for [(5S)-5-(4-butyltriazol-1-yl)-6-[4-[4-[4-[2-[4-(2-hydroxypropyl)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]-6-oxohexyl]azanium chloride?

The canonical SMILES for [(5S)-5-(4-butyltriazol-1-yl)-6-[4-[4-[4-[2-[4-(2-hydroxypropyl)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]-6-oxohexyl]azanium chloride is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)n1.[Cl-].

What is the InChIKey of [(5S)-5-(4-butyltriazol-1-yl)-6-[4-[4-[4-[2-[4-(2-hydroxypropyl)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]-6-oxohexyl]azanium chloride?

The InChIKey is OCIBEDIVIFOADU-GNKIJJCQSA-N. The full InChI is InChI=1S/C39H63N15O6.ClH/c1-4-6-9-32-29-54(48-45-32)34(10-7-8-11-40)36(57)50-15-19-52(20-16-50)39-43-37(41-12-22-59-24-26-60-25-23-58-21-5-2)42-38(44-39)51-17-13-49(14-18-51)35(56)30-53-28-33(46-47-53)27-31(3)55;/h2,28-29,31,34,55H,4,6-27,30,40H2,1,3H3,(H,41,42,43,44);1H/t31?,34-;/m0./s1.

What are the key properties of [(5S)-5-(4-butyltriazol-1-yl)-6-[4-[4-[4-[2-[4-(2-hydroxypropyl)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]-6-oxohexyl]azanium chloride?

[(5S)-5-(4-butyltriazol-1-yl)-6-[4-[4-[4-[2-[4-(2-hydroxypropyl)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]-6-oxohexyl]azanium chloride has a molecular weight of 874.49 g/mol, XLogP of -3.93, 26 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-(4-butyltriazol-1-yl)-6-[4-[4-[4-[2-[4-(2-hydroxypropyl)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]-6-oxohexyl]azanium chloride is sourced from PubChem (CID 25102328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).