[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

C35H38Br2N2O3+2 — CID 123639940

IUPAC[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
SMILESC=CC1C[N+]2(Cc3cc(OC)ccc3Br)CCC1CC2C(O)c1cc[n+](Cc2cc(OC)ccc2Br)c2ccccc12
InChIInChI=1S/C35H38Br2N2O3/c1-4-23-21-39(22-26-18-28(42-3)10-12-32(26)37)16-14-24(23)19-34(39)35(40)30-13-15-38(33-8-6-5-7-29(30)33)20-25-17-27(41-2)9-11-31(25)36/h4-13,15,17-18,23-24,34-35,40H,1,14,16,19-22H2,2-3H3/q+2
InChIKeyFMHBFNCYYCOQRC-UHFFFAOYSA-N
MW694.51 g/mol
LogP7.36
Rot. Bonds9

About [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

[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 (PubChem CID 123639940) has the molecular formula C35H38Br2N2O3+2 and a molecular weight of 694.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123639940
Molecular FormulaC35H38Br2N2O3+2
Molecular Weight694.51 g/mol
Exact Mass692.12
IUPAC Name[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
SMILESC=CC1C[N+]2(Cc3cc(OC)ccc3Br)CCC1CC2C(O)c1cc[n+](Cc2cc(OC)ccc2Br)c2ccccc12
InChIInChI=1S/C35H38Br2N2O3/c1-4-23-21-39(22-26-18-28(42-3)10-12-32(26)37)16-14-24(23)19-34(39)35(40)30-13-15-38(33-8-6-5-7-29(30)33)20-25-17-27(41-2)9-11-31(25)36/h4-13,15,17-18,23-24,34-35,40H,1,14,16,19-22H2,2-3H3/q+2
InChIKeyFMHBFNCYYCOQRC-UHFFFAOYSA-N
XLogP7.36
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.51
LogP ≤ 57.36
H-Bond Donors ≤ 51
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'}

Analyze [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 with MolForge

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Related Compounds

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
(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
(R)-[5-ethenyl-1-[(2-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 53377648
(R)-[(1S,2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 10863315
(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)-[5-ethenyl-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-yl]methanol
CID 122646411
(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
(R)-[5-ethenyl-1-[[2-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 135084670
(R)-[(1S,2S,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 102587089
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC1C[N+]2(Cc3cc(OC)ccc3Br)CCC1CC2C(O)c1cc[n+](Cc2cc(OC)ccc2Br)c2ccccc12.
What is the InChIKey of [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?
The InChIKey is FMHBFNCYYCOQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Br2N2O3/c1-4-23-21-39(22-26-18-28(42-3)10-12-32(26)37)16-14-24(23)19-34(39)35(40)30-13-15-38(33-8-6-5-7-29(30)33)20-25-17-27(41-2)9-11-31(25)36/h4-13,15,17-18,23-24,34-35,40H,1,14,16,19-22H2,2-3H3/q+2.
What are the key properties of [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?
[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 has a molecular weight of 694.51 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123639940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).