octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate

C64H55N7O7 — CID 20743580

About octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate

octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate (PubChem CID 20743580) has the molecular formula C64H55N7O7 and a molecular weight of 1034.19 g/mol. Its IUPAC name is octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate
• PubChem CID: 20743580
• Molecular Formula: C64H55N7O7
• Molecular Weight: 1034.19 g/mol
• Exact Mass: 1033.42
• IUPAC Name: octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)NCCCCCCNC(=O)N(CCCCCCNC(=O)CCCN(C)C)C(=O)NCCCCCCNC(=O)OC#CC#CC#CC#CC#CC#CC#CC#CC#C
• InChI: InChI=1S/C64H55N7O7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-47-58-77-63(75)68-54-44-35-33-42-52-66-61(73)71(57-46-38-37-41-51-65-60(72)50-49-56-70(3)4)62(74)67-53-43-34-36-45-55-69-64(76)78-59-48-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h1-2H,33-38,41-46,49-57H2,3-4H3,(H,65,72)(H,66,73)(H,67,74)(H,68,75)(H,69,76)
• InChIKey: HHFKVMSPRPHTLR-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 170.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1034.19
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate?

The IUPAC name of octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate (CID 20743580) is octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate.

What is the SMILES notation for octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate?

The canonical SMILES for octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate is C#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)NCCCCCCNC(=O)N(CCCCCCNC(=O)CCCN(C)C)C(=O)NCCCCCCNC(=O)OC#CC#CC#CC#CC#CC#CC#CC#CC#C.

What is the InChIKey of octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate?

The InChIKey is HHFKVMSPRPHTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H55N7O7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-47-58-77-63(75)68-54-44-35-33-42-52-66-61(73)71(57-46-38-37-41-51-65-60(72)50-49-56-70(3)4)62(74)67-53-43-34-36-45-55-69-64(76)78-59-48-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h1-2H,33-38,41-46,49-57H2,3-4H3,(H,65,72)(H,66,73)(H,67,74)(H,68,75)(H,69,76).

What are the key properties of octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate?

octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate has a molecular weight of 1034.19 g/mol, XLogP of 3.54, 25 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[6-[[6-[4-(dimethylamino)butanoylamino]hexyl-[6-(octadeca-1,3,5,7,9,11,13,15,17-nonaynoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]hexyl]carbamate is sourced from PubChem (CID 20743580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).