[4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide

C26H25BrN3O3+ — CID 45132251

IUPAC[4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide
SMILESCOc1ccc(-n2c(-c3ccc([N+](C)=O)cc3)c[n+]3c2CCc2ccccc2-3)c(OC)c1.[Br-]
InChIInChI=1S/C26H25N3O3.BrH/c1-27(30)20-11-8-19(9-12-20)24-17-28-22-7-5-4-6-18(22)10-15-26(28)29(24)23-14-13-21(31-2)16-25(23)32-3;/h4-9,11-14,16-17H,10,15H2,1-3H3;1H/q+2;/p-1
InChIKeyLJOHCJLRFKNUJU-UHFFFAOYSA-M
MW507.41 g/mol
LogP1.58
Rot. Bonds5

About [4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide

[4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide (PubChem CID 45132251) has the molecular formula C26H25BrN3O3+ and a molecular weight of 507.41 g/mol. Its IUPAC name is [4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide.

Molecular Properties

Compound Name[4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide
PubChem CID45132251
Molecular FormulaC26H25BrN3O3+
Molecular Weight507.41 g/mol
Exact Mass506.11
IUPAC Name[4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide
SMILESCOc1ccc(-n2c(-c3ccc([N+](C)=O)cc3)c[n+]3c2CCc2ccccc2-3)c(OC)c1.[Br-]
InChIInChI=1S/C26H25N3O3.BrH/c1-27(30)20-11-8-19(9-12-20)24-17-28-22-7-5-4-6-18(22)10-15-26(28)29(24)23-14-13-21(31-2)16-25(23)32-3;/h4-9,11-14,16-17H,10,15H2,1-3H3;1H/q+2;/p-1
InChIKeyLJOHCJLRFKNUJU-UHFFFAOYSA-M
XLogP1.58
TPSA47.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
CID 163409462
(4-methoxyphenyl)-methyl-oxoazanium
CID 143688246
[1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42785371
3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166310
1-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110542451
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
1-(2,4-dimethoxyphenyl)piperidine-2,3-dione
CID 117013794
1-(2,4-dimethoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077949
1,6-bis(2,4-dimethoxyphenyl)-2,7-dihydro-[1,3]oxazino[4,5-g][3,1]benzoxazine-4,9-dione
CID 21058600
1-(2,4-dimethoxyphenyl)-3,3-dimethylpiperazine
CID 64924000
[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113077894
4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde
CID 122625900

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide?
The IUPAC name of [4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide (CID 45132251) is [4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide.
What is the SMILES notation for [4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide?
The canonical SMILES for [4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide is COc1ccc(-n2c(-c3ccc([N+](C)=O)cc3)c[n+]3c2CCc2ccccc2-3)c(OC)c1.[Br-].
What is the InChIKey of [4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide?
The InChIKey is LJOHCJLRFKNUJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25N3O3.BrH/c1-27(30)20-11-8-19(9-12-20)24-17-28-22-7-5-4-6-18(22)10-15-26(28)29(24)23-14-13-21(31-2)16-25(23)32-3;/h4-9,11-14,16-17H,10,15H2,1-3H3;1H/q+2;/p-1.
What are the key properties of [4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide?
[4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide has a molecular weight of 507.41 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,4-dimethoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium-2-yl]phenyl]-methyl-oxoazanium bromide is sourced from PubChem (CID 45132251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).