[2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate

C34H38Cl2N3O6S+ — CID 144855303

About [2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate

[2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 144855303) has the molecular formula C34H38Cl2N3O6S+ and a molecular weight of 687.67 g/mol. Its IUPAC name is [2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 144855303
• Molecular Formula: C34H38Cl2N3O6S+
• Molecular Weight: 687.67 g/mol
• Exact Mass: 686.19
• IUPAC Name: [2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc(C(Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCCCN(C)C)c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C34H37Cl2N3O6S/c1-39(2)15-8-16-44-34(41)32(22-9-6-5-7-10-22)38-19-24-12-14-31(46-24)33(40)45-29(18-25-26(35)20-37-21-27(25)36)23-11-13-28(42-3)30(17-23)43-4/h5-7,9-14,17,20-21,29,32,38H,8,15-16,18-19H2,1-4H3/p+1
• InChIKey: GDEWPFRKXKHRGU-UHFFFAOYSA-O
• XLogP: 6.35
• TPSA: 100.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.67
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The IUPAC name of [2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (CID 144855303) is [2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate.

What is the SMILES notation for [2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The canonical SMILES for [2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is COc1ccc(C(Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCCCN(C)C)c3ccccc3)s2)cc1OC.

What is the InChIKey of [2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The InChIKey is GDEWPFRKXKHRGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H37Cl2N3O6S/c1-39(2)15-8-16-44-34(41)32(22-9-6-5-7-10-22)38-19-24-12-14-31(46-24)33(40)45-29(18-25-26(35)20-37-21-27(25)36)23-11-13-28(42-3)30(17-23)43-4/h5-7,9-14,17,20-21,29,32,38H,8,15-16,18-19H2,1-4H3/p+1.

What are the key properties of [2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

[2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 687.67 g/mol, XLogP of 6.35, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[3-(dimethylamino)propoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 144855303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).