5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate

C20H22BrN3O4S — CID 154675263

IUPAC5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Nc1ccc(Br)c(Oc2ccccc2)[n+]1N
InChIInChI=1S/C11H10BrN3O.C9H12O3S/c12-9-6-7-10(13)15(14)11(9)16-8-4-2-1-3-5-8;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h1-7,13H,14H2;4-5H,1-3H3,(H,10,11,12)
InChIKeyYRQIZHPISKYNID-UHFFFAOYSA-N
MW480.38 g/mol
LogP3.34
Rot. Bonds3

About 5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate

5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate (PubChem CID 154675263) has the molecular formula C20H22BrN3O4S and a molecular weight of 480.38 g/mol. Its IUPAC name is 5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
PubChem CID154675263
Molecular FormulaC20H22BrN3O4S
Molecular Weight480.38 g/mol
Exact Mass479.05
IUPAC Name5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Nc1ccc(Br)c(Oc2ccccc2)[n+]1N
InChIInChI=1S/C11H10BrN3O.C9H12O3S/c12-9-6-7-10(13)15(14)11(9)16-8-4-2-1-3-5-8;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h1-7,13H,14H2;4-5H,1-3H3,(H,10,11,12)
InChIKeyYRQIZHPISKYNID-UHFFFAOYSA-N
XLogP3.34
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Launch Full Analysis

Related Compounds

5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 123147053
1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 86667816
4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 86618780
3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 138521650
2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12887724
4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 14244821
2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 175150056
5-bromo-3-morpholin-4-ylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 169278421
7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate
CID 90467560
azane;3,5-dibromopyrazin-1-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 157197573
4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate
CID 90471531
2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12633433

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate (CID 154675263) is 5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Nc1ccc(Br)c(Oc2ccccc2)[n+]1N.
What is the InChIKey of 5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is YRQIZHPISKYNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O.C9H12O3S/c12-9-6-7-10(13)15(14)11(9)16-8-4-2-1-3-5-8;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h1-7,13H,14H2;4-5H,1-3H3,(H,10,11,12).
What are the key properties of 5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate has a molecular weight of 480.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 154675263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).