[11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium

C67H129N6O9+ — CID 122232838

About [11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium

[11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium (PubChem CID 122232838) has the molecular formula C67H129N6O9+ and a molecular weight of 1162.80 g/mol. Its IUPAC name is [11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium.

Molecular Properties

• Compound Name: [11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium
• PubChem CID: 122232838
• Molecular Formula: C67H129N6O9+
• Molecular Weight: 1162.80 g/mol
• Exact Mass: 1161.98
• IUPAC Name: [11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium
• SMILES: CCCCCCCCCCCCOC(=O)CCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCCCC[N+](C)(C)C)C(=O)OCCCCCCCCCCCC
• InChI: InChI=1S/C67H128N6O9/c1-14-16-18-20-22-24-28-32-36-40-46-81-62(75)44-43-56(67(80)82-47-41-37-33-29-25-23-21-19-17-15-2)69-64(77)58(49-53(5)6)71-66(79)60(51-55(9)10)72-65(78)59(50-54(7)8)70-63(76)57(48-52(3)4)68-61(74)42-38-34-30-26-27-31-35-39-45-73(11,12)13/h52-60H,14-51H2,1-13H3,(H4-,68,69,70,71,72,74,76,77,78,79)/p+1/t56?,57-,58-,59-,60-/m0/s1
• InChIKey: DATZQLBTKAFICV-SGPMKEBBSA-O
• XLogP: 13.52
• TPSA: 198.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 54
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.80
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium?

The IUPAC name of [11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium (CID 122232838) is [11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium.

What is the SMILES notation for [11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium?

The canonical SMILES for [11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium is CCCCCCCCCCCCOC(=O)CCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCCCC[N+](C)(C)C)C(=O)OCCCCCCCCCCCC.

What is the InChIKey of [11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium?

The InChIKey is DATZQLBTKAFICV-SGPMKEBBSA-O. The full InChI is InChI=1S/C67H128N6O9/c1-14-16-18-20-22-24-28-32-36-40-46-81-62(75)44-43-56(67(80)82-47-41-37-33-29-25-23-21-19-17-15-2)69-64(77)58(49-53(5)6)71-66(79)60(51-55(9)10)72-65(78)59(50-54(7)8)70-63(76)57(48-52(3)4)68-61(74)42-38-34-30-26-27-31-35-39-45-73(11,12)13/h52-60H,14-51H2,1-13H3,(H4-,68,69,70,71,72,74,76,77,78,79)/p+1/t56?,57-,58-,59-,60-/m0/s1.

What are the key properties of [11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium?

[11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium has a molecular weight of 1162.80 g/mol, XLogP of 13.52, 54 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium is sourced from PubChem (CID 122232838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).