3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid

C18H31NO4SSi — CID 71527197

IUPAC3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)N(CCCS(=O)(=O)O)CCC2
InChIInChI=1S/C18H31NO4SSi/c1-18(2,3)25(4,5)23-16-10-9-15-8-6-11-19(17(15)14-16)12-7-13-24(20,21)22/h9-10,14H,6-8,11-13H2,1-5H3,(H,20,21,22)
InChIKeyUOFPLZINKLTDCY-UHFFFAOYSA-N
MW385.60 g/mol
LogP4.10
Rot. Bonds6

About 3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid

3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid (PubChem CID 71527197) has the molecular formula C18H31NO4SSi and a molecular weight of 385.60 g/mol. Its IUPAC name is 3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid
PubChem CID71527197
Molecular FormulaC18H31NO4SSi
Molecular Weight385.60 g/mol
Exact Mass385.17
IUPAC Name3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)N(CCCS(=O)(=O)O)CCC2
InChIInChI=1S/C18H31NO4SSi/c1-18(2,3)25(4,5)23-16-10-9-15-8-6-11-19(17(15)14-16)12-7-13-24(20,21)22/h9-10,14H,6-8,11-13H2,1-5H3,(H,20,21,22)
InChIKeyUOFPLZINKLTDCY-UHFFFAOYSA-N
XLogP4.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid (CID 71527197) is 3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)N(CCCS(=O)(=O)O)CCC2.
What is the InChIKey of 3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid?
The InChIKey is UOFPLZINKLTDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4SSi/c1-18(2,3)25(4,5)23-16-10-9-15-8-6-11-19(17(15)14-16)12-7-13-24(20,21)22/h9-10,14H,6-8,11-13H2,1-5H3,(H,20,21,22).
What are the key properties of 3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid?
3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid has a molecular weight of 385.60 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 71527197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).