(S)-[(1S,2R,4S,5R)-1-[[3,5-dibromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

C32H41Br2N2O2Si+ — CID 170903354

About (S)-[(1S,2R,4S,5R)-1-[[3,5-dibromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

(S)-[(1S,2R,4S,5R)-1-[[3,5-dibromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 170903354) has the molecular formula C32H41Br2N2O2Si+ and a molecular weight of 673.59 g/mol. Its IUPAC name is (S)-[(1S,2R,4S,5R)-1-[[3,5-dibromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: (S)-[(1S,2R,4S,5R)-1-[[3,5-dibromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• PubChem CID: 170903354
• Molecular Formula: C32H41Br2N2O2Si+
• Molecular Weight: 673.59 g/mol
• Exact Mass: 671.13
• IUPAC Name: (S)-[(1S,2R,4S,5R)-1-[[3,5-dibromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• SMILES: C=C[C@H]1C[N@+]2(Cc3cc(Br)c(O[Si](C)(C)C(C)(C)C)c(Br)c3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
• InChI: InChI=1S/C32H41Br2N2O2Si/c1-7-22-20-36(19-21-16-26(33)31(27(34)17-21)38-39(5,6)32(2,3)4)15-13-23(22)18-29(36)30(37)25-12-14-35-28-11-9-8-10-24(25)28/h7-12,14,16-17,22-23,29-30,37H,1,13,15,18-20H2,2-6H3/q+1/t22-,23-,29+,30-,36+/m0/s1
• InChIKey: UEPKDYSYINLOAS-DEJBAHIGSA-N
• XLogP: 8.79
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.59
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-[(1S,2R,4S,5R)-1-[[3,5-dibromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The IUPAC name of (S)-[(1S,2R,4S,5R)-1-[[3,5-dibromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 170903354) is (S)-[(1S,2R,4S,5R)-1-[[3,5-dibromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

What is the SMILES notation for (S)-[(1S,2R,4S,5R)-1-[[3,5-dibromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The canonical SMILES for (S)-[(1S,2R,4S,5R)-1-[[3,5-dibromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is C=C[C@H]1C[N@+]2(Cc3cc(Br)c(O[Si](C)(C)C(C)(C)C)c(Br)c3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.

What is the InChIKey of (S)-[(1S,2R,4S,5R)-1-[[3,5-dibromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The InChIKey is UEPKDYSYINLOAS-DEJBAHIGSA-N. The full InChI is InChI=1S/C32H41Br2N2O2Si/c1-7-22-20-36(19-21-16-26(33)31(27(34)17-21)38-39(5,6)32(2,3)4)15-13-23(22)18-29(36)30(37)25-12-14-35-28-11-9-8-10-24(25)28/h7-12,14,16-17,22-23,29-30,37H,1,13,15,18-20H2,2-6H3/q+1/t22-,23-,29+,30-,36+/m0/s1.

What are the key properties of (S)-[(1S,2R,4S,5R)-1-[[3,5-dibromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

(S)-[(1S,2R,4S,5R)-1-[[3,5-dibromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 673.59 g/mol, XLogP of 8.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[(1S,2R,4S,5R)-1-[[3,5-dibromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 170903354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).