1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol

C26H58N2O7Si — CID 58412172

IUPAC1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol
SMILESCCCCC(CC)COCC(O)CN(CCCCCCN)CC(O)COCCC[Si](OC)(OC)OC
InChIInChI=1S/C26H58N2O7Si/c1-6-8-14-24(7-2)21-35-23-26(30)20-28(16-12-10-9-11-15-27)19-25(29)22-34-17-13-18-36(31-3,32-4)33-5/h24-26,29-30H,6-23,27H2,1-5H3
InChIKeyBZFJYIXJYBXQMA-UHFFFAOYSA-N
MW538.84 g/mol
LogP3.05
Rot. Bonds27

About 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol

1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol (PubChem CID 58412172) has the molecular formula C26H58N2O7Si and a molecular weight of 538.84 g/mol. Its IUPAC name is 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol
PubChem CID58412172
Molecular FormulaC26H58N2O7Si
Molecular Weight538.84 g/mol
Exact Mass538.40
IUPAC Name1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol
SMILESCCCCC(CC)COCC(O)CN(CCCCCCN)CC(O)COCCC[Si](OC)(OC)OC
InChIInChI=1S/C26H58N2O7Si/c1-6-8-14-24(7-2)21-35-23-26(30)20-28(16-12-10-9-11-15-27)19-25(29)22-34-17-13-18-36(31-3,32-4)33-5/h24-26,29-30H,6-23,27H2,1-5H3
InChIKeyBZFJYIXJYBXQMA-UHFFFAOYSA-N
XLogP3.05
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.84
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol?
The IUPAC name of 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol (CID 58412172) is 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol?
The canonical SMILES for 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol is CCCCC(CC)COCC(O)CN(CCCCCCN)CC(O)COCCC[Si](OC)(OC)OC.
What is the InChIKey of 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol?
The InChIKey is BZFJYIXJYBXQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H58N2O7Si/c1-6-8-14-24(7-2)21-35-23-26(30)20-28(16-12-10-9-11-15-27)19-25(29)22-34-17-13-18-36(31-3,32-4)33-5/h24-26,29-30H,6-23,27H2,1-5H3.
What are the key properties of 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol?
1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol has a molecular weight of 538.84 g/mol, XLogP of 3.05, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol is sourced from PubChem (CID 58412172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).