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

C36H38Br2N2O3+2 — CID 123325546

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenylidene-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium
SMILESC=C=C1C[N+]2(Cc3cc(OC)ccc3Br)CCC1CC2Cc1cc[n+](Cc2cc(OC)ccc2Br)c2ccc(OC)cc12
InChIInChI=1S/C36H38Br2N2O3/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/h6-12,14,18-20,25,29H,1,13,15-17,21-23H2,2-4H3/q+2
InChIKeyCOFVGWRMYYXJGW-UHFFFAOYSA-N
MW706.52 g/mol
LogP7.79
Rot. Bonds9

About 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenylidene-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-ethenylidene-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium (PubChem CID 123325546) has the molecular formula C36H38Br2N2O3+2 and a molecular weight of 706.52 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenylidene-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-ethenylidene-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium
PubChem CID123325546
Molecular FormulaC36H38Br2N2O3+2
Molecular Weight706.52 g/mol
Exact Mass704.12
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenylidene-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium
SMILESC=C=C1C[N+]2(Cc3cc(OC)ccc3Br)CCC1CC2Cc1cc[n+](Cc2cc(OC)ccc2Br)c2ccc(OC)cc12
InChIInChI=1S/C36H38Br2N2O3/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/h6-12,14,18-20,25,29H,1,13,15-17,21-23H2,2-4H3/q+2
InChIKeyCOFVGWRMYYXJGW-UHFFFAOYSA-N
XLogP7.79
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.52
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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

Hydroquinine hydrobromide
CID 21125220
Hydroquinine hydrobromide hydrate
CID 6420031
Quinine hydrobromide
CID 9822548
(S)-[(2S,4S,5R)-5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine
CID 16119952
N-Benzylquininium Chloride (Chiral Phase-Transfer Catalyst)
CID 10863314
4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol
CID 44534461
4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol
CID 44534570
(5-Ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
CID 53461595
(R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 70687788
(S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 70694063
Quinine (Hydrobromide)
CID 11068
(8alpha,9S)-6'-Methoxycinchonan-9-amine
CID 16038577

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenylidene-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-ethenylidene-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium (CID 123325546) is 1-[(2-bromo-5-methoxyphenyl)methyl]-4-[[1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethenylidene-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-ethenylidene-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-ethenylidene-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium is C=C=C1C[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-ethenylidene-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium?
The InChIKey is COFVGWRMYYXJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Br2N2O3/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/h6-12,14,18-20,25,29H,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-ethenylidene-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-ethenylidene-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium has a molecular weight of 706.52 g/mol, XLogP of 7.79, 9 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-ethenylidene-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium is sourced from PubChem (CID 123325546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).