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

C31H72N2O17Si3 — CID 58412177

IUPAC1-[2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
SMILESCCCCC(CC)COCC(O)CN(CCN(CC(O)COCCC[Si](O)(O)O)CC(O)COCCC[Si](O)(O)O)CC(O)COCCC[Si](O)(O)O
InChIInChI=1S/C31H72N2O17Si3/c1-3-5-9-27(4-2)22-50-26-31(37)21-33(20-30(36)25-49-14-8-17-53(44,45)46)11-10-32(18-28(34)23-47-12-6-15-51(38,39)40)19-29(35)24-48-13-7-16-52(41,42)43/h27-31,34-46H,3-26H2,1-2H3
InChIKeyNOLPPZOCVQREKQ-UHFFFAOYSA-N
MW829.17 g/mol
LogP-3.77
Rot. Bonds37

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

1-[2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol (PubChem CID 58412177) has the molecular formula C31H72N2O17Si3 and a molecular weight of 829.17 g/mol. Its IUPAC name is 1-[2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
PubChem CID58412177
Molecular FormulaC31H72N2O17Si3
Molecular Weight829.17 g/mol
Exact Mass828.41
IUPAC Name1-[2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
SMILESCCCCC(CC)COCC(O)CN(CCN(CC(O)COCCC[Si](O)(O)O)CC(O)COCCC[Si](O)(O)O)CC(O)COCCC[Si](O)(O)O
InChIInChI=1S/C31H72N2O17Si3/c1-3-5-9-27(4-2)22-50-26-31(37)21-33(20-30(36)25-49-14-8-17-53(44,45)46)11-10-32(18-28(34)23-47-12-6-15-51(38,39)40)19-29(35)24-48-13-7-16-52(41,42)43/h27-31,34-46H,3-26H2,1-2H3
InChIKeyNOLPPZOCVQREKQ-UHFFFAOYSA-N
XLogP-3.77
TPSA306.39 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.17
LogP ≤ 5-3.77
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
CID 58412184
1-[2-aminoethyl-[2-[2-[2-[bis[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethylamino]ethylamino]ethyl]amino]-3-(2-ethylhexoxy)propan-2-ol
CID 88535985
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
1-[2-aminoethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
CID 58412214
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
CID 88753128
CID 88753128
1-[6-aminohexyl-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol;1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol;1-[6-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]hexylamino]-3-(3-trimethoxysilylpropoxy)propan-2-ol;10-[[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]-1-(3-trimethoxysilylpropoxy)decan-2-ol
CID 157436626
3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide
CID 148726812
2-[(2S)-2-ethylhexoxy]-N,N-bis[2-[(2S)-2-ethylhexoxy]ethyl]ethanamine
CID 97464992
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
3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid
CID 166750505
(2R)-3-[(2R)-2-ethylhexoxy]propane-1,2-diol
CID 73416378

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol?
The IUPAC name of 1-[2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol (CID 58412177) is 1-[2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol?
The canonical SMILES for 1-[2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol is CCCCC(CC)COCC(O)CN(CCN(CC(O)COCCC[Si](O)(O)O)CC(O)COCCC[Si](O)(O)O)CC(O)COCCC[Si](O)(O)O.
What is the InChIKey of 1-[2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol?
The InChIKey is NOLPPZOCVQREKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H72N2O17Si3/c1-3-5-9-27(4-2)22-50-26-31(37)21-33(20-30(36)25-49-14-8-17-53(44,45)46)11-10-32(18-28(34)23-47-12-6-15-51(38,39)40)19-29(35)24-48-13-7-16-52(41,42)43/h27-31,34-46H,3-26H2,1-2H3.
What are the key properties of 1-[2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol?
1-[2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol has a molecular weight of 829.17 g/mol, XLogP of -3.77, 37 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol is sourced from PubChem (CID 58412177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).