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

C31H73N5O12Si2 — CID 88535995

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

1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trihydroxysilylpropoxy)propan-2-ol (PubChem CID 88535995) has the molecular formula C31H73N5O12Si2 and a molecular weight of 764.12 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trihydroxysilylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
• PubChem CID: 88535995
• Molecular Formula: C31H73N5O12Si2
• Molecular Weight: 764.12 g/mol
• Exact Mass: 763.48
• IUPAC Name: 1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
• SMILES: CCCCC(CC)COCC(O)CN(CCNCC(O)COCCC[Si](O)(O)O)CCN(CCNCCN)CC(O)COCCC[Si](O)(O)O
• InChI: InChI=1S/C31H73N5O12Si2/c1-3-5-8-28(4-2)24-48-27-31(39)23-36(14-12-34-21-29(37)25-46-17-6-19-49(40,41)42)16-15-35(13-11-33-10-9-32)22-30(38)26-47-18-7-20-50(43,44)45/h28-31,33-34,37-45H,3-27,32H2,1-2H3
• InChIKey: SEBQOPWADLNPOR-UHFFFAOYSA-N
• XLogP: -3.31
• TPSA: 266.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.12
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	12
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-trihydroxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trihydroxysilylpropoxy)propan-2-ol?

The IUPAC name of 1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trihydroxysilylpropoxy)propan-2-ol (CID 88535995) is 1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trihydroxysilylpropoxy)propan-2-ol.

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

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

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

The InChIKey is SEBQOPWADLNPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H73N5O12Si2/c1-3-5-8-28(4-2)24-48-27-31(39)23-36(14-12-34-21-29(37)25-46-17-6-19-49(40,41)42)16-15-35(13-11-33-10-9-32)22-30(38)26-47-18-7-20-50(43,44)45/h28-31,33-34,37-45H,3-27,32H2,1-2H3.

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

1-[2-[2-[2-(2-aminoethylamino)ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trihydroxysilylpropoxy)propan-2-ol has a molecular weight of 764.12 g/mol, XLogP of -3.31, 37 rotatable bonds, 12 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-trihydroxysilylpropoxy)propyl]amino]ethyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethylamino]-3-(3-trihydroxysilylpropoxy)propan-2-ol is sourced from PubChem (CID 88535995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).