[5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium

C23H49N2O4S3Si+ — CID 160953656

IUPAC[5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium
SMILESCCCC(C)(CC(C)(SC(=S)SCCC[Si](C)(C)OC(C)C)C(N)=O)C(O)OC[N+](C)(C)C
InChIInChI=1S/C23H48N2O4S3Si/c1-11-13-22(4,20(27)28-17-25(6,7)8)16-23(5,19(24)26)32-21(30)31-14-12-15-33(9,10)29-18(2)3/h18,20,27H,11-17H2,1-10H3,(H-,24,26)/p+1
InChIKeyHKLNXWKSJKGOCS-UHFFFAOYSA-O
MW541.94 g/mol
LogP5.20
Rot. Bonds16

About [5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium

[5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium (PubChem CID 160953656) has the molecular formula C23H49N2O4S3Si+ and a molecular weight of 541.94 g/mol. Its IUPAC name is [5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium.

Molecular Properties

Compound Name[5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium
PubChem CID160953656
Molecular FormulaC23H49N2O4S3Si+
Molecular Weight541.94 g/mol
Exact Mass541.26
IUPAC Name[5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium
SMILESCCCC(C)(CC(C)(SC(=S)SCCC[Si](C)(C)OC(C)C)C(N)=O)C(O)OC[N+](C)(C)C
InChIInChI=1S/C23H48N2O4S3Si/c1-11-13-22(4,20(27)28-17-25(6,7)8)16-23(5,19(24)26)32-21(30)31-14-12-15-33(9,10)29-18(2)3/h18,20,27H,11-17H2,1-10H3,(H-,24,26)/p+1
InChIKeyHKLNXWKSJKGOCS-UHFFFAOYSA-O
XLogP5.20
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.94
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium 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 [5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium?
The IUPAC name of [5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium (CID 160953656) is [5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium.
What is the SMILES notation for [5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium?
The canonical SMILES for [5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium is CCCC(C)(CC(C)(SC(=S)SCCC[Si](C)(C)OC(C)C)C(N)=O)C(O)OC[N+](C)(C)C.
What is the InChIKey of [5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium?
The InChIKey is HKLNXWKSJKGOCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H48N2O4S3Si/c1-11-13-22(4,20(27)28-17-25(6,7)8)16-23(5,19(24)26)32-21(30)31-14-12-15-33(9,10)29-18(2)3/h18,20,27H,11-17H2,1-10H3,(H-,24,26)/p+1.
What are the key properties of [5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium?
[5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium has a molecular weight of 541.94 g/mol, XLogP of 5.20, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-[3-[dimethyl(propan-2-yloxy)silyl]propylsulfanylcarbothioylsulfanyl]-1-hydroxy-2,4-dimethyl-5-oxo-2-propylpentoxy]methyl-trimethylazanium is sourced from PubChem (CID 160953656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).