4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid

C14H19BrN3O3S+ — CID 175096770

IUPAC4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1.Nc1cc(Br)cc[n+]1N
InChIInChI=1S/C9H12O3S.C5H6BrN3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;6-4-1-2-9(8)5(7)3-4/h4-5H,1-3H3,(H,10,11,12);1-3,7H,8H2/p+1
InChIKeyLXUAONTZSZVYOF-UHFFFAOYSA-O
MW389.30 g/mol
LogP1.89
Rot. Bonds1

About 4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid

4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid (PubChem CID 175096770) has the molecular formula C14H19BrN3O3S+ and a molecular weight of 389.30 g/mol. Its IUPAC name is 4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
PubChem CID175096770
Molecular FormulaC14H19BrN3O3S+
Molecular Weight389.30 g/mol
Exact Mass388.03
IUPAC Name4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1.Nc1cc(Br)cc[n+]1N
InChIInChI=1S/C9H12O3S.C5H6BrN3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;6-4-1-2-9(8)5(7)3-4/h4-5H,1-3H3,(H,10,11,12);1-3,7H,8H2/p+1
InChIKeyLXUAONTZSZVYOF-UHFFFAOYSA-O
XLogP1.89
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
CID 175135698
3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid
CID 175154402
5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 123147053
3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 138521650
2,4-dibromo-3-methyl-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid
CID 175757592
2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12887724
4-[[4-[(1-amino-2-bromopyridin-1-ium-3-yl)oxymethyl]phenyl]methyl]-2,6-dimethylbenzenesulfonic acid
CID 145001514
2-[[(1-amino-5-bromo-3-phenylpyrazin-1-ium-2-yl)amino]methyl]-4,6-dimethylbenzenesulfonic acid
CID 170062295
imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid
CID 119056925
2,4-dimethylaniline;sulfuric acid;hydrate
CID 131846787
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846
(3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate
CID 57320138

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of 4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid (CID 175096770) is 4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(C)c1.Nc1cc(Br)cc[n+]1N.
What is the InChIKey of 4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is LXUAONTZSZVYOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12O3S.C5H6BrN3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;6-4-1-2-9(8)5(7)3-4/h4-5H,1-3H3,(H,10,11,12);1-3,7H,8H2/p+1.
What are the key properties of 4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid?
4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 389.30 g/mol, XLogP of 1.89, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 175096770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).