4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline

C39H53N2O3+ — CID 101173000

About 4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline

4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline (PubChem CID 101173000) has the molecular formula C39H53N2O3+ and a molecular weight of 597.86 g/mol. Its IUPAC name is 4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline.

Molecular Properties

• Compound Name: 4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline
• PubChem CID: 101173000
• Molecular Formula: C39H53N2O3+
• Molecular Weight: 597.86 g/mol
• Exact Mass: 597.41
• IUPAC Name: 4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline
• SMILES: C=CCO[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1CC2CC[N+]1(Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)C[C@@H]2C=C
• InChI: InChI=1S/C39H53N2O3/c1-11-19-44-36(30-15-17-40-34-14-13-29(42-9)23-31(30)34)35-22-28-16-18-41(35,25-27(28)12-2)24-26-20-32(38(3,4)5)37(43-10)33(21-26)39(6,7)8/h11-15,17,20-21,23,27-28,35-36H,1-2,16,18-19,22,24-25H2,3-10H3/q+1/t27-,28?,35-,36+,41?/m0/s1
• InChIKey: QVELLXCEDAWQGU-KDTMNRRKSA-N
• XLogP: 8.70
• TPSA: 40.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.86
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline?

The IUPAC name of 4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline (CID 101173000) is 4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline.

What is the SMILES notation for 4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline?

The canonical SMILES for 4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline is C=CCO[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1CC2CC[N+]1(Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)C[C@@H]2C=C.

What is the InChIKey of 4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline?

The InChIKey is QVELLXCEDAWQGU-KDTMNRRKSA-N. The full InChI is InChI=1S/C39H53N2O3/c1-11-19-44-36(30-15-17-40-34-14-13-29(42-9)23-31(30)34)35-22-28-16-18-41(35,25-27(28)12-2)24-26-20-32(38(3,4)5)37(43-10)33(21-26)39(6,7)8/h11-15,17,20-21,23,27-28,35-36H,1-2,16,18-19,22,24-25H2,3-10H3/q+1/t27-,28?,35-,36+,41?/m0/s1.

What are the key properties of 4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline?

4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline has a molecular weight of 597.86 g/mol, XLogP of 8.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline is sourced from PubChem (CID 101173000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).