[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium

C62H126N6O10Si+2 — CID 101258127

About [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium

[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium (PubChem CID 101258127) has the molecular formula C62H126N6O10Si+2 and a molecular weight of 1143.81 g/mol. Its IUPAC name is [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium
• PubChem CID: 101258127
• Molecular Formula: C62H126N6O10Si+2
• Molecular Weight: 1143.81 g/mol
• Exact Mass: 1142.93
• IUPAC Name: [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium
• SMILES: CCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)C[N+](C)(C)CCCN(CCC[N+](C)(C)CC(=O)N[C@@H](C)C(=O)OCCCCCCCCCCCCCCCC)C(=O)NCCC[Si](OCC)(OCC)OCC
• InChI: InChI=1S/C62H124N6O10Si/c1-12-17-19-21-23-25-27-29-31-33-35-37-39-41-51-74-60(71)56(6)64-58(69)54-67(8,9)49-44-47-66(62(73)63-46-43-53-79(76-14-3,77-15-4)78-16-5)48-45-50-68(10,11)55-59(70)65-57(7)61(72)75-52-42-40-38-36-34-32-30-28-26-24-22-20-18-13-2/h56-57H,12-55H2,1-11H3,(H-2,63,64,65,69,70,73)/p+2/t56-,57-/m0/s1
• InChIKey: QKMYVFNUMVWUFH-KXLPFTAXSA-P
• XLogP: 12.43
• TPSA: 170.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 56
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.81
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium?

The IUPAC name of [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium (CID 101258127) is [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium.

What is the SMILES notation for [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium?

The canonical SMILES for [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium is CCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)C[N+](C)(C)CCCN(CCC[N+](C)(C)CC(=O)N[C@@H](C)C(=O)OCCCCCCCCCCCCCCCC)C(=O)NCCC[Si](OCC)(OCC)OCC.

What is the InChIKey of [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium?

The InChIKey is QKMYVFNUMVWUFH-KXLPFTAXSA-P. The full InChI is InChI=1S/C62H124N6O10Si/c1-12-17-19-21-23-25-27-29-31-33-35-37-39-41-51-74-60(71)56(6)64-58(69)54-67(8,9)49-44-47-66(62(73)63-46-43-53-79(76-14-3,77-15-4)78-16-5)48-45-50-68(10,11)55-59(70)65-57(7)61(72)75-52-42-40-38-36-34-32-30-28-26-24-22-20-18-13-2/h56-57H,12-55H2,1-11H3,(H-2,63,64,65,69,70,73)/p+2/t56-,57-/m0/s1.

What are the key properties of [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium?

[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium has a molecular weight of 1143.81 g/mol, XLogP of 12.43, 56 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium is sourced from PubChem (CID 101258127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).