(S)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide

C31H39BrN2O — CID 10864436

About (S)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide

(S)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide (PubChem CID 10864436) has the molecular formula C31H39BrN2O and a molecular weight of 535.57 g/mol. Its IUPAC name is (S)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide.

Molecular Properties

• Compound Name: (S)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
• PubChem CID: 10864436
• Molecular Formula: C31H39BrN2O
• Molecular Weight: 535.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: (S)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
• SMILES: C=C[C@H]1C[N+]2(Cc3c(C)c(C)c(C)c(C)c3C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.[Br-]
• InChI: InChI=1S/C31H39N2O.BrH/c1-7-24-17-33(18-28-22(5)20(3)19(2)21(4)23(28)6)15-13-25(24)16-30(33)31(34)27-12-14-32-29-11-9-8-10-26(27)29;/h7-12,14,24-25,30-31,34H,1,13,15-18H2,2-6H3;1H/q+1;/p-1/t24-,25-,30+,31-,33?;/m0./s1
• InChIKey: KOOQESFCSIUGEJ-LSYMUBFYSA-M
• XLogP: 3.43
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

The IUPAC name of (S)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide (CID 10864436) is (S)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide.

What is the SMILES notation for (S)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

The canonical SMILES for (S)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide is C=C[C@H]1C[N+]2(Cc3c(C)c(C)c(C)c(C)c3C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.[Br-].

What is the InChIKey of (S)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

The InChIKey is KOOQESFCSIUGEJ-LSYMUBFYSA-M. The full InChI is InChI=1S/C31H39N2O.BrH/c1-7-24-17-33(18-28-22(5)20(3)19(2)21(4)23(28)6)15-13-25(24)16-30(33)31(34)27-12-14-32-29-11-9-8-10-26(27)29;/h7-12,14,24-25,30-31,34H,1,13,15-18H2,2-6H3;1H/q+1;/p-1/t24-,25-,30+,31-,33?;/m0./s1.

What are the key properties of (S)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

(S)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide has a molecular weight of 535.57 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[(2R,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide is sourced from PubChem (CID 10864436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).