4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium

C21H19N3O5S — CID 163333070

IUPAC4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cn1c(-c2ccc([N+](=O)[O-])cc2)c[n+]2ccccc12
InChIInChI=1S/C14H12N3O2.C7H8O3S/c1-15-13(10-16-9-3-2-4-14(15)16)11-5-7-12(8-6-11)17(18)19;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKMAITRBCPBOGRV-UHFFFAOYSA-M
MW425.47 g/mol
LogP3.24
Rot. Bonds3

About 4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium

4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium (PubChem CID 163333070) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium
PubChem CID163333070
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cn1c(-c2ccc([N+](=O)[O-])cc2)c[n+]2ccccc12
InChIInChI=1S/C14H12N3O2.C7H8O3S/c1-15-13(10-16-9-3-2-4-14(15)16)11-5-7-12(8-6-11)17(18)19;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKMAITRBCPBOGRV-UHFFFAOYSA-M
XLogP3.24
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium 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

1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium
CID 820943
cesium 4-nitrobenzenesulfonate
CID 101283504
(E)-1-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]-N-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]methanimine bromide
CID 54611300
2-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-nitroguanidine
CID 172952986
1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
CID 140885425
[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N-methylcarbamate iodide
CID 46889708
1-(4-methylphenyl)-2-phenylimidazo[1,2-a]pyridin-4-ium
CID 3293402
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
2-phenyl-1-sulfonatosulfanylimidazo[1,2-a]pyridin-4-ium
CID 3880354
4-methylbenzenesulfonate;N-[4-(3-methylimidazo[1,2-a]quinolin-10-ium-2-yl)phenyl]acetamide
CID 146109805
1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole
CID 15163333

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium?
The IUPAC name of 4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium (CID 163333070) is 4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium?
The canonical SMILES for 4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium is Cc1ccc(S(=O)(=O)[O-])cc1.Cn1c(-c2ccc([N+](=O)[O-])cc2)c[n+]2ccccc12.
What is the InChIKey of 4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium?
The InChIKey is KMAITRBCPBOGRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N3O2.C7H8O3S/c1-15-13(10-16-9-3-2-4-14(15)16)11-5-7-12(8-6-11)17(18)19;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium?
4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium has a molecular weight of 425.47 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium is sourced from PubChem (CID 163333070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).