octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

C34H71NO9Si — CID 90034280

IUPACoctadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CC(C)[Si](OC)(OC)OC.O=C([O-])C(O)C(O)C(=O)O
InChIInChI=1S/C30H66NO3Si.C4H6O6/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-31(26-9-2,27-10-3)29-30(4)35(32-5,33-6)34-7;5-1(3(7)8)2(6)4(9)10/h30H,8-29H2,1-7H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1
InChIKeyUPQVOQOTKDJLJH-UHFFFAOYSA-M
MW666.03 g/mol
LogP5.70
Rot. Bonds30

About octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate (PubChem CID 90034280) has the molecular formula C34H71NO9Si and a molecular weight of 666.03 g/mol. Its IUPAC name is octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate.

Molecular Properties

Compound Nameoctadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate
PubChem CID90034280
Molecular FormulaC34H71NO9Si
Molecular Weight666.03 g/mol
Exact Mass665.49
IUPAC Nameoctadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CC(C)[Si](OC)(OC)OC.O=C([O-])C(O)C(O)C(=O)O
InChIInChI=1S/C30H66NO3Si.C4H6O6/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-31(26-9-2,27-10-3)29-30(4)35(32-5,33-6)34-7;5-1(3(7)8)2(6)4(9)10/h30H,8-29H2,1-7H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1
InChIKeyUPQVOQOTKDJLJH-UHFFFAOYSA-M
XLogP5.70
TPSA145.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.03
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)
CID 144564177
2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium
CID 90034253
2,3-dihydroxybutanedioic acid;tetrabutylazanium
CID 87904025
icosyl-dimethyl-(2-trimethoxysilylpropyl)azanium benzoate
CID 90034270
calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)
CID 101279524
bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
CID 21321647
2-hydroxypropanoate;tetrabutylazanium
CID 15404302
4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate
CID 177467952
bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium
CID 101279520
2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium
CID 173458188
3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate
CID 177443934
3-[bis(2-carboxypropyl)-[(E)-tetradec-5-enyl]azaniumyl]-2-methylpropanoate
CID 177437208

Frequently Asked Questions

What is the IUPAC name of octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate?
The IUPAC name of octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate (CID 90034280) is octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate.
What is the SMILES notation for octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate?
The canonical SMILES for octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate is CCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CC(C)[Si](OC)(OC)OC.O=C([O-])C(O)C(O)C(=O)O.
What is the InChIKey of octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate?
The InChIKey is UPQVOQOTKDJLJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H66NO3Si.C4H6O6/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-31(26-9-2,27-10-3)29-30(4)35(32-5,33-6)34-7;5-1(3(7)8)2(6)4(9)10/h30H,8-29H2,1-7H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1.
What are the key properties of octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate?
octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate has a molecular weight of 666.03 g/mol, XLogP of 5.70, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate is sourced from PubChem (CID 90034280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).