bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate

C66H72Cl6N4O5 — CID 139705675

About bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate

bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate (PubChem CID 139705675) has the molecular formula C66H72Cl6N4O5 and a molecular weight of 1214.04 g/mol. Its IUPAC name is bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate.

Molecular Properties

• Compound Name: bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate
• PubChem CID: 139705675
• Molecular Formula: C66H72Cl6N4O5
• Molecular Weight: 1214.04 g/mol
• Exact Mass: 1210.36
• IUPAC Name: bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate
• SMILES: CC(C)Oc1cccc(CC(=O)N(C)CC(CC[n+]2ccc(-c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)c1.CC(C)Oc1cccc(CC(=O)N(C)CC(CC[n+]2ccc(-c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)c1.O.[Cl-].[Cl-]
• InChI: InChI=1S/2C33H35Cl2N2O2.2ClH.H2O/c2*1-24(2)39-30-11-7-8-25(20-30)21-33(38)36(3)23-29(28-12-13-31(34)32(35)22-28)16-19-37-17-14-27(15-18-37)26-9-5-4-6-10-26;;;/h2*4-15,17-18,20,22,24,29H,16,19,21,23H2,1-3H3;2*1H;1H2/q2*+1;;;/p-2
• InChIKey: MZXIHWPIVFVKGN-UHFFFAOYSA-L
• XLogP: 8.40
• TPSA: 98.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.04
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate?

The IUPAC name of bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate (CID 139705675) is bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate.

What is the SMILES notation for bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate?

The canonical SMILES for bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate is CC(C)Oc1cccc(CC(=O)N(C)CC(CC[n+]2ccc(-c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)c1.CC(C)Oc1cccc(CC(=O)N(C)CC(CC[n+]2ccc(-c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)c1.O.[Cl-].[Cl-].

What is the InChIKey of bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate?

The InChIKey is MZXIHWPIVFVKGN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C33H35Cl2N2O2.2ClH.H2O/c2*1-24(2)39-30-11-7-8-25(20-30)21-33(38)36(3)23-29(28-12-13-31(34)32(35)22-28)16-19-37-17-14-27(15-18-37)26-9-5-4-6-10-26;;;/h2*4-15,17-18,20,22,24,29H,16,19,21,23H2,1-3H3;2*1H;1H2/q2*+1;;;/p-2.

What are the key properties of bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate?

bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate has a molecular weight of 1214.04 g/mol, XLogP of 8.40, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate is sourced from PubChem (CID 139705675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).