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

C38H51BrN2O2 — CID 11490690

IUPAC4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
SMILESC=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N+]1(Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)C[C@@H]2C=C.[Br-]
InChIInChI=1S/C38H51N2O2.BrH/c1-10-20-42-35(30-16-18-39-33-15-13-12-14-29(30)33)34-23-28-17-19-40(34,25-27(28)11-2)24-26-21-31(37(3,4)5)36(41-9)32(22-26)38(6,7)8;/h10-16,18,21-22,27-28,34-35H,1-2,17,19-20,23-25H2,3-9H3;1H/q+1;/p-1/t27-,28-,34-,35+,40?;/m0./s1
InChIKeyRSMKONSAENMOEX-FJPBIRCQSA-M
MW647.74 g/mol
LogP5.70
Rot. Bonds9

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

4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide (PubChem CID 11490690) has the molecular formula C38H51BrN2O2 and a molecular weight of 647.74 g/mol. Its IUPAC name is 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide.

Molecular Properties

Compound Name4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
PubChem CID11490690
Molecular FormulaC38H51BrN2O2
Molecular Weight647.74 g/mol
Exact Mass646.31
IUPAC Name4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
SMILESC=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N+]1(Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)C[C@@H]2C=C.[Br-]
InChIInChI=1S/C38H51N2O2.BrH/c1-10-20-42-35(30-16-18-39-33-15-13-12-14-29(30)33)34-23-28-17-19-40(34,25-27(28)11-2)24-26-21-31(37(3,4)5)36(41-9)32(22-26)38(6,7)8;/h10-16,18,21-22,27-28,34-35H,1-2,17,19-20,23-25H2,3-9H3;1H/q+1;/p-1/t27-,28-,34-,35+,40?;/m0./s1
InChIKeyRSMKONSAENMOEX-FJPBIRCQSA-M
XLogP5.70
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.74
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide?
The IUPAC name of 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide (CID 11490690) is 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide.
What is the SMILES notation for 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide?
The canonical SMILES for 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide is C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N+]1(Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)C[C@@H]2C=C.[Br-].
What is the InChIKey of 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide?
The InChIKey is RSMKONSAENMOEX-FJPBIRCQSA-M. The full InChI is InChI=1S/C38H51N2O2.BrH/c1-10-20-42-35(30-16-18-39-33-15-13-12-14-29(30)33)34-23-28-17-19-40(34,25-27(28)11-2)24-26-21-31(37(3,4)5)36(41-9)32(22-26)38(6,7)8;/h10-16,18,21-22,27-28,34-35H,1-2,17,19-20,23-25H2,3-9H3;1H/q+1;/p-1/t27-,28-,34-,35+,40?;/m0./s1.
What are the key properties of 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide?
4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide has a molecular weight of 647.74 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide is sourced from PubChem (CID 11490690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).