1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol

C45H96N2O11Si — CID 58412184

About 1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol

1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol (PubChem CID 58412184) has the molecular formula C45H96N2O11Si and a molecular weight of 869.35 g/mol. Its IUPAC name is 1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
• PubChem CID: 58412184
• Molecular Formula: C45H96N2O11Si
• Molecular Weight: 869.35 g/mol
• Exact Mass: 868.68
• IUPAC Name: 1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
• SMILES: CCCCC(CC)COCC(O)CN(CCCCCCN(CC(O)COCC(CC)CCCC)CC(O)COCC(CC)CCCC)CC(O)COCCC[Si](O)(O)O
• InChI: InChI=1S/C45H96N2O11Si/c1-7-13-21-39(10-4)32-56-36-43(49)29-46(28-42(48)35-55-26-20-27-59(52,53)54)24-18-16-17-19-25-47(30-44(50)37-57-33-40(11-5)22-14-8-2)31-45(51)38-58-34-41(12-6)23-15-9-3/h39-45,48-54H,7-38H2,1-6H3
• InChIKey: DGTJHDCEWRQKHC-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 185.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	869.35
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol?

The IUPAC name of 1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol (CID 58412184) is 1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol.

What is the SMILES notation for 1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol?

The canonical SMILES for 1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol is CCCCC(CC)COCC(O)CN(CCCCCCN(CC(O)COCC(CC)CCCC)CC(O)COCC(CC)CCCC)CC(O)COCCC[Si](O)(O)O.

What is the InChIKey of 1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol?

The InChIKey is DGTJHDCEWRQKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H96N2O11Si/c1-7-13-21-39(10-4)32-56-36-43(49)29-46(28-42(48)35-55-26-20-27-59(52,53)54)24-18-16-17-19-25-47(30-44(50)37-57-33-40(11-5)22-14-8-2)31-45(51)38-58-34-41(12-6)23-15-9-3/h39-45,48-54H,7-38H2,1-6H3.

What are the key properties of 1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol?

1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol has a molecular weight of 869.35 g/mol, XLogP of 5.62, 45 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol is sourced from PubChem (CID 58412184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).