1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole

C65H100N12O15 — CID 162046406

About 1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole

1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole (PubChem CID 162046406) has the molecular formula C65H100N12O15 and a molecular weight of 1289.58 g/mol. Its IUPAC name is 1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole.

Molecular Properties

• Compound Name: 1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole
• PubChem CID: 162046406
• Molecular Formula: C65H100N12O15
• Molecular Weight: 1289.58 g/mol
• Exact Mass: 1288.74
• IUPAC Name: 1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole
• SMILES: C#CCO[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4CCC[C@@H]([C@H]1C)[C@]42OO3.C[C@H]1[C@H](OCc2cn(CCCCCCCCCn3cc(CO[C@@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)nn3)nn2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.[N-]=[N+]=NCCCN=[N+]=[N-]
• InChI: InChI=1S/C45H70N6O10.C17H24O5.C3H6N6/c1-28-14-16-36-30(3)38(54-40-44(36)34(28)18-20-42(5,56-40)58-60-44)52-26-32-24-50(48-46-32)22-12-10-8-7-9-11-13-23-51-25-33(47-49-51)27-53-39-31(4)37-17-15-29(2)35-19-21-43(6)57-41(55-39)45(35,37)61-59-43;1-4-10-18-14-11(2)13-7-5-6-12-8-9-16(3)20-15(19-14)17(12,13)22-21-16;4-8-6-2-1-3-7-9-5/h24-25,28-31,34-41H,7-23,26-27H2,1-6H3;1,11-15H,5-10H2,2-3H3;1-3H2/t28-,29-,30-,31-,34+,35+,36+,37+,38-,39-,40-,41-,42-,43-,44-,45-;11-,12-,13+,14-,15-,16-,17-;/m11./s1
• InChIKey: YXYGITZBEQBNBP-ULEWVOJTSA-N
• XLogP: 12.35
• TPSA: 297.39 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.58
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole?

The IUPAC name of 1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole (CID 162046406) is 1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole.

What is the SMILES notation for 1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole?

The canonical SMILES for 1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole is C#CCO[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4CCC[C@@H]([C@H]1C)[C@]42OO3.C[C@H]1[C@H](OCc2cn(CCCCCCCCCn3cc(CO[C@@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)nn3)nn2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.[N-]=[N+]=NCCCN=[N+]=[N-].

What is the InChIKey of 1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole?

The InChIKey is YXYGITZBEQBNBP-ULEWVOJTSA-N. The full InChI is InChI=1S/C45H70N6O10.C17H24O5.C3H6N6/c1-28-14-16-36-30(3)38(54-40-44(36)34(28)18-20-42(5,56-40)58-60-44)52-26-32-24-50(48-46-32)22-12-10-8-7-9-11-13-23-51-25-33(47-49-51)27-53-39-31(4)37-17-15-29(2)35-19-21-43(6)57-41(55-39)45(35,37)61-59-43;1-4-10-18-14-11(2)13-7-5-6-12-8-9-16(3)20-15(19-14)17(12,13)22-21-16;4-8-6-2-1-3-7-9-5/h24-25,28-31,34-41H,7-23,26-27H2,1-6H3;1,11-15H,5-10H2,2-3H3;1-3H2/t28-,29-,30-,31-,34+,35+,36+,37+,38-,39-,40-,41-,42-,43-,44-,45-;11-,12-,13+,14-,15-,16-,17-;/m11./s1.

What are the key properties of 1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole?

1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole has a molecular weight of 1289.58 g/mol, XLogP of 12.35, 22 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-diazidopropane;(1R,4R,8S,9R,10R,12R,13R)-1,9-dimethyl-10-prop-2-ynoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]-1-[9-[4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]nonyl]triazole is sourced from PubChem (CID 162046406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).