1-[5-amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride

C39H42Cl4N8O3S — CID 142092846

About 1-[5-amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride

1-[5-amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride (PubChem CID 142092846) has the molecular formula C39H42Cl4N8O3S and a molecular weight of 844.70 g/mol. Its IUPAC name is 1-[5-amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride.

Molecular Properties

• Compound Name: 1-[5-amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride
• PubChem CID: 142092846
• Molecular Formula: C39H42Cl4N8O3S
• Molecular Weight: 844.70 g/mol
• Exact Mass: 842.19
• IUPAC Name: 1-[5-amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride
• SMILES: CC(=O)n1c(-c2ccco2)c(NC2CCCCC2)[n+]2ccccc12.CC(=O)n1c(-c2cccs2)c(Nc2c(C)cccc2C)[n+]2c(N)cc(Cl)nc12.Cl.[Cl-].[Cl-]
• InChI: InChI=1S/C20H18ClN5OS.C19H22N3O2.3ClH/c1-11-6-4-7-12(2)17(11)24-19-18(14-8-5-9-28-14)25(13(3)27)20-23-15(21)10-16(22)26(19)20;1-14(23)22-17-11-5-6-12-21(17)19(18(22)16-10-7-13-24-16)20-15-8-3-2-4-9-15;;;/h4-10,22,24H,1-3H3;5-7,10-13,15,20H,2-4,8-9H2,1H3;3*1H/q;+1;;;/p-1
• InChIKey: ICEXUIFRYQEZBH-UHFFFAOYSA-M
• XLogP: 2.93
• TPSA: 128.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	844.70
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride?

The IUPAC name of 1-[5-amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride (CID 142092846) is 1-[5-amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride.

What is the SMILES notation for 1-[5-amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride?

The canonical SMILES for 1-[5-amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride is CC(=O)n1c(-c2ccco2)c(NC2CCCCC2)[n+]2ccccc12.CC(=O)n1c(-c2cccs2)c(Nc2c(C)cccc2C)[n+]2c(N)cc(Cl)nc12.Cl.[Cl-].[Cl-].

What is the InChIKey of 1-[5-amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride?

The InChIKey is ICEXUIFRYQEZBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18ClN5OS.C19H22N3O2.3ClH/c1-11-6-4-7-12(2)17(11)24-19-18(14-8-5-9-28-14)25(13(3)27)20-23-15(21)10-16(22)26(19)20;1-14(23)22-17-11-5-6-12-21(17)19(18(22)16-10-7-13-24-16)20-15-8-3-2-4-9-15;;;/h4-10,22,24H,1-3H3;5-7,10-13,15,20H,2-4,8-9H2,1H3;3*1H/q;+1;;;/p-1.

What are the key properties of 1-[5-amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride?

1-[5-amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride has a molecular weight of 844.70 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride is sourced from PubChem (CID 142092846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).