2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide

C27H41IN4O5S — CID 162339691

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide (PubChem CID 162339691) has the molecular formula C27H41IN4O5S and a molecular weight of 660.62 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide.

Molecular Properties

• Compound Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide
• PubChem CID: 162339691
• Molecular Formula: C27H41IN4O5S
• Molecular Weight: 660.62 g/mol
• Exact Mass: 660.18
• IUPAC Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)CC2CCN(c3cc[n+](C)cc3)CC2)c(C)c1.[I-]
• InChI: InChI=1S/C27H41N4O5S.HI/c1-21-17-25(35-6)18-22(2)27(21)37(33,34)30(5)15-16-36-20-26(32)29(4)19-23-7-13-31(14-8-23)24-9-11-28(3)12-10-24;/h9-12,17-18,23H,7-8,13-16,19-20H2,1-6H3;1H/q+1;/p-1
• InChIKey: RYYZPGPAGLBHHK-UHFFFAOYSA-M
• XLogP: -0.85
• TPSA: 83.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.62
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide?

The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide (CID 162339691) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide.

What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide?

The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)CC2CCN(c3cc[n+](C)cc3)CC2)c(C)c1.[I-].

What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide?

The InChIKey is RYYZPGPAGLBHHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H41N4O5S.HI/c1-21-17-25(35-6)18-22(2)27(21)37(33,34)30(5)15-16-36-20-26(32)29(4)19-23-7-13-31(14-8-23)24-9-11-28(3)12-10-24;/h9-12,17-18,23H,7-8,13-16,19-20H2,1-6H3;1H/q+1;/p-1.

What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide?

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide has a molecular weight of 660.62 g/mol, XLogP of -0.85, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide is sourced from PubChem (CID 162339691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).