4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid

C21H22BrN2O4S+ — CID 145001514

IUPAC4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid
SMILESCc1cc(Cc2ccc(COc3ccc[n+](N)c3Br)cc2)cc(C)c1S(=O)(=O)O
InChIInChI=1S/C21H21BrN2O4S/c1-14-10-18(11-15(2)20(14)29(25,26)27)12-16-5-7-17(8-6-16)13-28-19-4-3-9-24(23)21(19)22/h3-11H,12-13,23H2,1-2H3/p+1
InChIKeyHOSREBAYGTWPEF-UHFFFAOYSA-O
MW478.39 g/mol
LogP3.48
Rot. Bonds6

About 4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid

4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid (PubChem CID 145001514) has the molecular formula C21H22BrN2O4S+ and a molecular weight of 478.39 g/mol. Its IUPAC name is 4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid
PubChem CID145001514
Molecular FormulaC21H22BrN2O4S+
Molecular Weight478.39 g/mol
Exact Mass477.05
IUPAC Name4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid
SMILESCc1cc(Cc2ccc(COc3ccc[n+](N)c3Br)cc2)cc(C)c1S(=O)(=O)O
InChIInChI=1S/C21H21BrN2O4S/c1-14-10-18(11-15(2)20(14)29(25,26)27)12-16-5-7-17(8-6-16)13-28-19-4-3-9-24(23)21(19)22/h3-11H,12-13,23H2,1-2H3/p+1
InChIKeyHOSREBAYGTWPEF-UHFFFAOYSA-O
XLogP3.48
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-amino-3-phenylmethoxypyridin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonate
CID 139642496
4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
CID 175096770
1-bromo-5-[(4-ethylphenyl)methyl]-4-methyl-2-phenylmethoxybenzene
CID 59243503
[4-[(2-bromophenoxy)methyl]-3-methylphenyl]methanamine
CID 114479347
2-(3-methyl-4-phenylmethoxyphenyl)acetamide
CID 67539296
1-[4-[(5-bromo-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 107285914
4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 86618780
5-bromo-2-[(3,4-dimethylphenyl)methoxy]benzaldehyde
CID 50888934
1-[2-[(3,4-dimethylphenyl)methoxy]phenyl]propan-1-one
CID 63530895
2-hydroxy-3-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 141442254
4-bromo-5-methyl-7-phenylmethoxy-1H-indole
CID 59898831
4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene
CID 75487824

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid?
The IUPAC name of 4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid (CID 145001514) is 4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid.
What is the SMILES notation for 4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid?
The canonical SMILES for 4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid is Cc1cc(Cc2ccc(COc3ccc[n+](N)c3Br)cc2)cc(C)c1S(=O)(=O)O.
What is the InChIKey of 4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid?
The InChIKey is HOSREBAYGTWPEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21BrN2O4S/c1-14-10-18(11-15(2)20(14)29(25,26)27)12-16-5-7-17(8-6-16)13-28-19-4-3-9-24(23)21(19)22/h3-11H,12-13,23H2,1-2H3/p+1.
What are the key properties of 4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid?
4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid has a molecular weight of 478.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid is sourced from PubChem (CID 145001514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).