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

C35H47BrN2O2 — CID 46877766

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

(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide (PubChem CID 46877766) has the molecular formula C35H47BrN2O2 and a molecular weight of 607.68 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide.

Molecular Properties

• Compound Name: (R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
• PubChem CID: 46877766
• Molecular Formula: C35H47BrN2O2
• Molecular Weight: 607.68 g/mol
• Exact Mass: 606.28
• IUPAC Name: (R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
• SMILES: C=C[C@H]1C[N+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.[Br-]
• InChI: InChI=1S/C35H47N2O2.BrH/c1-9-24-22-37(21-23-18-28(34(2,3)4)33(39-8)29(19-23)35(5,6)7)17-15-25(24)20-31(37)32(38)27-14-16-36-30-13-11-10-12-26(27)30;/h9-14,16,18-19,24-25,31-32,38H,1,15,17,20-22H2,2-8H3;1H/q+1;/p-1/t24-,25-,31-,32+,37?;/m0./s1
• InChIKey: FNSYPBCCPNJWMD-PEXINONNSA-M
• XLogP: 4.49
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

The IUPAC name of (R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide (CID 46877766) is (R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide.

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

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

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

The InChIKey is FNSYPBCCPNJWMD-PEXINONNSA-M. The full InChI is InChI=1S/C35H47N2O2.BrH/c1-9-24-22-37(21-23-18-28(34(2,3)4)33(39-8)29(19-23)35(5,6)7)17-15-25(24)20-31(37)32(38)27-14-16-36-30-13-11-10-12-26(27)30;/h9-14,16,18-19,24-25,31-32,38H,1,15,17,20-22H2,2-8H3;1H/q+1;/p-1/t24-,25-,31-,32+,37?;/m0./s1.

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

(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide has a molecular weight of 607.68 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide is sourced from PubChem (CID 46877766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).