1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol

C37H85N5O12Si2 — CID 88535976

About 1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol

1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol (PubChem CID 88535976) has the molecular formula C37H85N5O12Si2 and a molecular weight of 848.28 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol
• PubChem CID: 88535976
• Molecular Formula: C37H85N5O12Si2
• Molecular Weight: 848.28 g/mol
• Exact Mass: 847.57
• IUPAC Name: 1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol
• SMILES: CCCCC(CC)COCC(O)CN(CCNCC(O)COCCC[Si](OC)(OC)OC)CCN(CCNCCN)CC(O)COCCC[Si](OC)(OC)OC
• InChI: InChI=1S/C37H85N5O12Si2/c1-9-11-14-34(10-2)30-54-33-37(45)29-42(20-18-40-27-35(43)31-52-23-12-25-55(46-3,47-4)48-5)22-21-41(19-17-39-16-15-38)28-36(44)32-53-24-13-26-56(49-6,50-7)51-8/h34-37,39-40,43-45H,9-33,38H2,1-8H3
• InChIKey: ZRWFAZABSKWTEI-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 200.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.28
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol?

The IUPAC name of 1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol (CID 88535976) is 1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol.

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

The canonical SMILES for 1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol is CCCCC(CC)COCC(O)CN(CCNCC(O)COCCC[Si](OC)(OC)OC)CCN(CCNCCN)CC(O)COCCC[Si](OC)(OC)OC.

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

The InChIKey is ZRWFAZABSKWTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H85N5O12Si2/c1-9-11-14-34(10-2)30-54-33-37(45)29-42(20-18-40-27-35(43)31-52-23-12-25-55(46-3,47-4)48-5)22-21-41(19-17-39-16-15-38)28-36(44)32-53-24-13-26-56(49-6,50-7)51-8/h34-37,39-40,43-45H,9-33,38H2,1-8H3.

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

1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol has a molecular weight of 848.28 g/mol, XLogP of 0.61, 43 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol is sourced from PubChem (CID 88535976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).