methyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide

C17H20BrNO5 — CID 46914424

IUPACmethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide
SMILESCOC(=O)c1cc(OC)cc[n+]1Cc1ccc(OC)c(OC)c1.[Br-]
InChIInChI=1S/C17H20NO5.BrH/c1-20-13-7-8-18(14(10-13)17(19)23-4)11-12-5-6-15(21-2)16(9-12)22-3;/h5-10H,11H2,1-4H3;1H/q+1;/p-1
InChIKeyZQQJMWIINPCHQF-UHFFFAOYSA-M
MW398.25 g/mol
LogP-1.16
Rot. Bonds6

About methyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide

methyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide (PubChem CID 46914424) has the molecular formula C17H20BrNO5 and a molecular weight of 398.25 g/mol. Its IUPAC name is methyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide.

Molecular Properties

Compound Namemethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide
PubChem CID46914424
Molecular FormulaC17H20BrNO5
Molecular Weight398.25 g/mol
Exact Mass397.05
IUPAC Namemethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide
SMILESCOC(=O)c1cc(OC)cc[n+]1Cc1ccc(OC)c(OC)c1.[Br-]
InChIInChI=1S/C17H20NO5.BrH/c1-20-13-7-8-18(14(10-13)17(19)23-4)11-12-5-6-15(21-2)16(9-12)22-3;/h5-10H,11H2,1-4H3;1H/q+1;/p-1
InChIKeyZQQJMWIINPCHQF-UHFFFAOYSA-M
XLogP-1.16
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 5-1.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9427593
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxyphenyl]ethyl]benzoate
CID 171933762
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062
1-[(3,4-dimethoxyphenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 41182139
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;oxalic acid
CID 17365906
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985428
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 93236029
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
2-(3,4-dimethoxyphenyl)-N-[4-(4-methoxyphenyl)butyl]acetamide
CID 110288813
4-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 110410210

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide?
The IUPAC name of methyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide (CID 46914424) is methyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide.
What is the SMILES notation for methyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide?
The canonical SMILES for methyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide is COC(=O)c1cc(OC)cc[n+]1Cc1ccc(OC)c(OC)c1.[Br-].
What is the InChIKey of methyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide?
The InChIKey is ZQQJMWIINPCHQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20NO5.BrH/c1-20-13-7-8-18(14(10-13)17(19)23-4)11-12-5-6-15(21-2)16(9-12)22-3;/h5-10H,11H2,1-4H3;1H/q+1;/p-1.
What are the key properties of methyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide?
methyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide has a molecular weight of 398.25 g/mol, XLogP of -1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide is sourced from PubChem (CID 46914424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).