3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide

C23H52NO8Si- — CID 148726812

IUPAC3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide
SMILESCCCCC(CC)COCC(O)CN(CC(C)O)CC(O)COCCC[SiH-](OC)(OC)OC
InChIInChI=1S/C23H52NO8Si/c1-7-9-11-21(8-2)17-32-19-23(27)16-24(14-20(3)25)15-22(26)18-31-12-10-13-33(28-4,29-5)30-6/h20-23,25-27,33H,7-19H2,1-6H3/q-1
InChIKeyOAECTKOOZFWMCS-UHFFFAOYSA-N
MW498.75 g/mol
LogP1.64
Rot. Bonds23

About 3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide

3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide (PubChem CID 148726812) has the molecular formula C23H52NO8Si- and a molecular weight of 498.75 g/mol. Its IUPAC name is 3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide.

Molecular Properties

Compound Name3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide
PubChem CID148726812
Molecular FormulaC23H52NO8Si-
Molecular Weight498.75 g/mol
Exact Mass498.35
IUPAC Name3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide
SMILESCCCCC(CC)COCC(O)CN(CC(C)O)CC(O)COCCC[SiH-](OC)(OC)OC
InChIInChI=1S/C23H52NO8Si/c1-7-9-11-21(8-2)17-32-19-23(27)16-24(14-20(3)25)15-22(26)18-31-12-10-13-33(28-4,29-5)30-6/h20-23,25-27,33H,7-19H2,1-6H3/q-1
InChIKeyOAECTKOOZFWMCS-UHFFFAOYSA-N
XLogP1.64
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.75
LogP ≤ 51.64
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'}

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Related Compounds

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
1-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
CID 58412184
CID 88753128
CID 88753128
(2R)-3-[(2R)-2-ethylhexoxy]propane-1,2-diol
CID 73416378
3-[3-[6-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propyl-trihydroxysilanuide
CID 163788234
1-[2-(2-ethylhexoxy)ethoxy]decan-2-ol
CID 165350340
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
ethane;3-(2-ethylhexoxy)-2-methylpropan-1-ol
CID 170602401
4-ethyl-1-[3-(4-ethyl-2-hydroxyoctoxy)propoxy]octan-2-ol
CID 175206143
(2S)-1-amino-3-[(2S)-2-ethylhexoxy]propan-2-ol
CID 29000840
2-[(2S)-2-ethylhexoxy]-N,N-bis[2-[(2S)-2-ethylhexoxy]ethyl]ethanamine
CID 97464992
1-[bis(3-methylbutyl)amino]-3-butoxypropan-2-ol
CID 107870717

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide?
The IUPAC name of 3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide (CID 148726812) is 3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide.
What is the SMILES notation for 3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide?
The canonical SMILES for 3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide is CCCCC(CC)COCC(O)CN(CC(C)O)CC(O)COCCC[SiH-](OC)(OC)OC.
What is the InChIKey of 3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide?
The InChIKey is OAECTKOOZFWMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H52NO8Si/c1-7-9-11-21(8-2)17-32-19-23(27)16-24(14-20(3)25)15-22(26)18-31-12-10-13-33(28-4,29-5)30-6/h20-23,25-27,33H,7-19H2,1-6H3/q-1.
What are the key properties of 3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide?
3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide has a molecular weight of 498.75 g/mol, XLogP of 1.64, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide is sourced from PubChem (CID 148726812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).