1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol

C37H84N4O12Si2 — CID 147186478

About 1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol

1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol (PubChem CID 147186478) has the molecular formula C37H84N4O12Si2 and a molecular weight of 833.27 g/mol. Its IUPAC name is 1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol
• PubChem CID: 147186478
• Molecular Formula: C37H84N4O12Si2
• Molecular Weight: 833.27 g/mol
• Exact Mass: 832.56
• IUPAC Name: 1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol
• SMILES: CCCCC(CC)COCC(O)CN(CCCCCNCC(O)COCCC[Si](OC)(OC)OC)CCNCCNCC(O)COCCC[Si](O)(OC)OC
• InChI: InChI=1S/C37H84N4O12Si2/c1-8-10-16-34(9-2)30-53-33-37(44)29-41(22-20-38-18-19-40-28-36(43)32-51-23-14-25-54(45,46-3)47-4)21-13-11-12-17-39-27-35(42)31-52-24-15-26-55(48-5,49-6)50-7/h34-40,42-45H,8-33H2,1-7H3
• InChIKey: CAOXMGQXPFDIAZ-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 194.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 43
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.27
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol?

The IUPAC name of 1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol (CID 147186478) is 1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol.

What is the SMILES notation for 1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol?

The canonical SMILES for 1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol is CCCCC(CC)COCC(O)CN(CCCCCNCC(O)COCCC[Si](OC)(OC)OC)CCNCCNCC(O)COCCC[Si](O)(OC)OC.

What is the InChIKey of 1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol?

The InChIKey is CAOXMGQXPFDIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H84N4O12Si2/c1-8-10-16-34(9-2)30-53-33-37(44)29-41(22-20-38-18-19-40-28-36(43)32-51-23-14-25-54(45,46-3)47-4)21-13-11-12-17-39-27-35(42)31-52-24-15-26-55(48-5,49-6)50-7/h34-40,42-45H,8-33H2,1-7H3.

What are the key properties of 1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol?

1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol has a molecular weight of 833.27 g/mol, XLogP of 1.46, 43 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-[2-[[2-hydroxy-3-[3-[hydroxy(dimethoxy)silyl]propoxy]propyl]amino]ethylamino]ethyl]amino]pentylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol is sourced from PubChem (CID 147186478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).