1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium

C36H40Br2N2O3+2 — CID 154937417

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium
SMILESC=CC1C[N+]2(Cc3cc(OC)ccc3Br)CCC1CC2Cc1cc[n+](Cc2cc(OC)ccc2Br)c2ccc(OC)cc12
InChIInChI=1S/C36H40Br2N2O3/c1-5-24-22-40(23-28-19-31(42-3)7-10-35(28)38)15-13-25(24)16-29(40)17-26-12-14-39(36-11-8-32(43-4)20-33(26)36)21-27-18-30(41-2)6-9-34(27)37/h5-12,14,18-20,24-25,29H,1,13,15-17,21-23H2,2-4H3/q+2
InChIKeyZIUWXFJGKOPBOA-UHFFFAOYSA-N
MW708.54 g/mol
LogP7.88
Rot. Bonds10

About 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium

1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium (PubChem CID 154937417) has the molecular formula C36H40Br2N2O3+2 and a molecular weight of 708.54 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium
PubChem CID154937417
Molecular FormulaC36H40Br2N2O3+2
Molecular Weight708.54 g/mol
Exact Mass706.14
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium
SMILESC=CC1C[N+]2(Cc3cc(OC)ccc3Br)CCC1CC2Cc1cc[n+](Cc2cc(OC)ccc2Br)c2ccc(OC)cc12
InChIInChI=1S/C36H40Br2N2O3/c1-5-24-22-40(23-28-19-31(42-3)7-10-35(28)38)15-13-25(24)16-29(40)17-26-12-14-39(36-11-8-32(43-4)20-33(26)36)21-27-18-30(41-2)6-9-34(27)37/h5-12,14,18-20,24-25,29H,1,13,15-17,21-23H2,2-4H3/q+2
InChIKeyZIUWXFJGKOPBOA-UHFFFAOYSA-N
XLogP7.88
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.54
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[(2-bromo-5-methoxyphenyl)methyl]quinolin-1-ium-4-yl]methanol
CID 123639940
(S)-[(1S,2R,4S,5S)-1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 124909823
[1-[(2-bromophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 4130966
[4-[[4-[[1-[(4-boronophenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-7-methoxyquinolin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 59303587
(1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane
CID 124935870
(S)-[(2S)-5-ethenyl-1-octadecyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-methylquinolin-1-ium-4-yl)methanol
CID 134450963
(S)-[(1S,2R,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol iodide
CID 23622708
(R)-[(1S,2S,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 102587089
(R)-[5-ethenyl-1-[(2-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 53377648
(S)-[(2R,4S,5R)-1-[(2,4-dimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 15424165
(R)-[(1S,2R,4S,5S)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 124748861
(R)-[(1S,2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 10863315

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium (CID 154937417) is 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium is C=CC1C[N+]2(Cc3cc(OC)ccc3Br)CCC1CC2Cc1cc[n+](Cc2cc(OC)ccc2Br)c2ccc(OC)cc12.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium?
The InChIKey is ZIUWXFJGKOPBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Br2N2O3/c1-5-24-22-40(23-28-19-31(42-3)7-10-35(28)38)15-13-25(24)16-29(40)17-26-12-14-39(36-11-8-32(43-4)20-33(26)36)21-27-18-30(41-2)6-9-34(27)37/h5-12,14,18-20,24-25,29H,1,13,15-17,21-23H2,2-4H3/q+2.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium?
1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium has a molecular weight of 708.54 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium is sourced from PubChem (CID 154937417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).