3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium

C31H65N2O5Si+ — CID 101258123

About 3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium

3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium (PubChem CID 101258123) has the molecular formula C31H65N2O5Si+ and a molecular weight of 573.96 g/mol. Its IUPAC name is 3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium
• PubChem CID: 101258123
• Molecular Formula: C31H65N2O5Si+
• Molecular Weight: 573.96 g/mol
• Exact Mass: 573.47
• IUPAC Name: 3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium
• SMILES: CCCCCCCCCCCCCCCCOC(=O)[C@@H](C)NC(=O)C[N+](C)(C)CCC[Si](C)(OCC)OCC
• InChI: InChI=1S/C31H64N2O5Si/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-26-36-31(35)29(4)32-30(34)28-33(5,6)25-24-27-39(7,37-9-2)38-10-3/h29H,8-28H2,1-7H3/p+1/t29-/m1/s1
• InChIKey: BXZSPNGIOJWQBK-GDLZYMKVSA-O
• XLogP: 7.13
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 27
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.96
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium?

The IUPAC name of 3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium (CID 101258123) is 3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium.

What is the SMILES notation for 3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium?

The canonical SMILES for 3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium is CCCCCCCCCCCCCCCCOC(=O)[C@@H](C)NC(=O)C[N+](C)(C)CCC[Si](C)(OCC)OCC.

What is the InChIKey of 3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium?

The InChIKey is BXZSPNGIOJWQBK-GDLZYMKVSA-O. The full InChI is InChI=1S/C31H64N2O5Si/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-26-36-31(35)29(4)32-30(34)28-33(5,6)25-24-27-39(7,37-9-2)38-10-3/h29H,8-28H2,1-7H3/p+1/t29-/m1/s1.

What are the key properties of 3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium?

3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium has a molecular weight of 573.96 g/mol, XLogP of 7.13, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 101258123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).