2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid

C19H20BrN4O3S+ — CID 170062295

IUPAC2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(CNc2c(-c3ccccc3)nc(Br)c[n+]2N)c1
InChIInChI=1S/C19H19BrN4O3S/c1-12-8-13(2)18(28(25,26)27)15(9-12)10-22-19-17(14-6-4-3-5-7-14)23-16(20)11-24(19)21/h3-9,11H,10,21H2,1-2H3,(H,25,26,27)/p+1
InChIKeyLBZKXNXPLDXOBG-UHFFFAOYSA-O
MW464.37 g/mol
LogP2.99
Rot. Bonds5

About 2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid

2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid (PubChem CID 170062295) has the molecular formula C19H20BrN4O3S+ and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid
PubChem CID170062295
Molecular FormulaC19H20BrN4O3S+
Molecular Weight464.37 g/mol
Exact Mass463.04
IUPAC Name2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(CNc2c(-c3ccccc3)nc(Br)c[n+]2N)c1
InChIInChI=1S/C19H19BrN4O3S/c1-12-8-13(2)18(28(25,26)27)15(9-12)10-22-19-17(14-6-4-3-5-7-14)23-16(20)11-24(19)21/h3-9,11H,10,21H2,1-2H3,(H,25,26,27)/p+1
InChIKeyLBZKXNXPLDXOBG-UHFFFAOYSA-O
XLogP2.99
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
CID 175135698
4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
CID 175096770
3-(1-amino-3,5-dibromopyrazin-1-ium-2-yl)-2,4,6-trimethylbenzenesulfonic acid
CID 87492481
4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid
CID 87124199
6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid
CID 19377122
2-[(2-bromophenyl)methylamino]-4,6-dimethylphenol
CID 135038178
(2R)-3-(benzylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45270951
2,4-diethyl-6-methylbenzenesulfonic acid
CID 91576968
2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid
CID 158942714
3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid
CID 175154402
2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid
CID 138965583
benzylthiourea;5-bromo-2-methylbenzenesulfonic acid
CID 71444425

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid?
The IUPAC name of 2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid (CID 170062295) is 2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid.
What is the SMILES notation for 2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid?
The canonical SMILES for 2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(CNc2c(-c3ccccc3)nc(Br)c[n+]2N)c1.
What is the InChIKey of 2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid?
The InChIKey is LBZKXNXPLDXOBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19BrN4O3S/c1-12-8-13(2)18(28(25,26)27)15(9-12)10-22-19-17(14-6-4-3-5-7-14)23-16(20)11-24(19)21/h3-9,11H,10,21H2,1-2H3,(H,25,26,27)/p+1.
What are the key properties of 2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid?
2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid has a molecular weight of 464.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid is sourced from PubChem (CID 170062295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).