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

C41H70N16O7+2 — CID 146674474

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

[(5S)-6-[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]-5-[4-(2-hydroxypropyl)triazol-1-yl]-6-oxohexyl]azanium (PubChem CID 146674474) has the molecular formula C41H70N16O7+2 and a molecular weight of 899.12 g/mol. Its IUPAC name is [(5S)-6-[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]-5-[4-(2-hydroxypropyl)triazol-1-yl]-6-oxohexyl]azanium.

Molecular Properties

• Compound Name: [(5S)-6-[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]-5-[4-(2-hydroxypropyl)triazol-1-yl]-6-oxohexyl]azanium
• PubChem CID: 146674474
• Molecular Formula: C41H70N16O7+2
• Molecular Weight: 899.12 g/mol
• Exact Mass: 898.56
• IUPAC Name: [(5S)-6-[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]-5-[4-(2-hydroxypropyl)triazol-1-yl]-6-oxohexyl]azanium
• SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CC(C)O)nn3)CC2)n1
• InChI: InChI=1S/C41H68N16O7/c1-4-22-62-24-26-64-27-25-63-23-13-44-39-45-40(54-18-14-52(15-19-54)37(60)35(10-6-8-12-43)56-30-34(49-50-56)28-31(2)58)47-41(46-39)55-20-16-53(17-21-55)38(61)36(32(3)59)57-29-33(48-51-57)9-5-7-11-42/h1,29-32,35-36,58-59H,5-28,42-43H2,2-3H3,(H,44,45,46,47)/p+2/t31?,32-,35+,36+/m1/s1
• InChIKey: DHGLOVXLOQRKIL-FFYQVHFQSA-P
• XLogP: -2.79
• TPSA: 282.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.12
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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)-6-[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]-5-[4-(2-hydroxypropyl)triazol-1-yl]-6-oxohexyl]azanium?

The IUPAC name of [(5S)-6-[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]-5-[4-(2-hydroxypropyl)triazol-1-yl]-6-oxohexyl]azanium (CID 146674474) is [(5S)-6-[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]-5-[4-(2-hydroxypropyl)triazol-1-yl]-6-oxohexyl]azanium.

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

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

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

The InChIKey is DHGLOVXLOQRKIL-FFYQVHFQSA-P. The full InChI is InChI=1S/C41H68N16O7/c1-4-22-62-24-26-64-27-25-63-23-13-44-39-45-40(54-18-14-52(15-19-54)37(60)35(10-6-8-12-43)56-30-34(49-50-56)28-31(2)58)47-41(46-39)55-20-16-53(17-21-55)38(61)36(32(3)59)57-29-33(48-51-57)9-5-7-11-42/h1,29-32,35-36,58-59H,5-28,42-43H2,2-3H3,(H,44,45,46,47)/p+2/t31?,32-,35+,36+/m1/s1.

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

[(5S)-6-[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]-5-[4-(2-hydroxypropyl)triazol-1-yl]-6-oxohexyl]azanium has a molecular weight of 899.12 g/mol, XLogP of -2.79, 28 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-6-[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]-5-[4-(2-hydroxypropyl)triazol-1-yl]-6-oxohexyl]azanium is sourced from PubChem (CID 146674474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).