4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline

C43H37F6N2O+ — CID 134939753

IUPAC4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline
SMILESC=CC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12
InChIInChI=1S/C43H37F6N2O/c1-2-28-24-51(25-38-34-11-5-3-9-30(34)21-31-10-4-6-12-35(31)38)18-16-29(28)22-40(51)41(37-15-17-50-39-14-8-7-13-36(37)39)52-26-27-19-32(42(44,45)46)23-33(20-27)43(47,48)49/h2-15,17,19-21,23,28-29,40-41H,1,16,18,22,24-26H2/q+1/t28?,29?,40?,41-,51?/m1/s1
InChIKeyQOSNJWGQILHDIL-YNSDZFJUSA-N
MW711.77 g/mol
LogP11.45
Rot. Bonds8

About 4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline

4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline (PubChem CID 134939753) has the molecular formula C43H37F6N2O+ and a molecular weight of 711.77 g/mol. Its IUPAC name is 4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline.

Molecular Properties

Compound Name4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline
PubChem CID134939753
Molecular FormulaC43H37F6N2O+
Molecular Weight711.77 g/mol
Exact Mass711.28
IUPAC Name4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline
SMILESC=CC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12
InChIInChI=1S/C43H37F6N2O/c1-2-28-24-51(25-38-34-11-5-3-9-30(34)21-31-10-4-6-12-35(31)38)18-16-29(28)22-40(51)41(37-15-17-50-39-14-8-7-13-36(37)39)52-26-27-19-32(42(44,45)46)23-33(20-27)43(47,48)49/h2-15,17,19-21,23,28-29,40-41H,1,16,18,22,24-26H2/q+1/t28?,29?,40?,41-,51?/m1/s1
InChIKeyQOSNJWGQILHDIL-YNSDZFJUSA-N
XLogP11.45
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.77
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline?
The IUPAC name of 4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline (CID 134939753) is 4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline.
What is the SMILES notation for 4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline?
The canonical SMILES for 4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline is C=CC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12.
What is the InChIKey of 4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline?
The InChIKey is QOSNJWGQILHDIL-YNSDZFJUSA-N. The full InChI is InChI=1S/C43H37F6N2O/c1-2-28-24-51(25-38-34-11-5-3-9-30(34)21-31-10-4-6-12-35(31)38)18-16-29(28)22-40(51)41(37-15-17-50-39-14-8-7-13-36(37)39)52-26-27-19-32(42(44,45)46)23-33(20-27)43(47,48)49/h2-15,17,19-21,23,28-29,40-41H,1,16,18,22,24-26H2/q+1/t28?,29?,40?,41-,51?/m1/s1.
What are the key properties of 4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline?
4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline has a molecular weight of 711.77 g/mol, XLogP of 11.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methoxy]methyl]quinoline is sourced from PubChem (CID 134939753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).