N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-1-ium-4-yl]methyl]acetamide

C32H42Cl2N6O3+2 — CID 163184886

About N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-1-ium-4-yl]methyl]acetamide

N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-1-ium-4-yl]methyl]acetamide (PubChem CID 163184886) has the molecular formula C32H42Cl2N6O3+2 and a molecular weight of 629.63 g/mol. Its IUPAC name is N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-1-ium-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-1-ium-4-yl]methyl]acetamide
• PubChem CID: 163184886
• Molecular Formula: C32H42Cl2N6O3+2
• Molecular Weight: 629.63 g/mol
• Exact Mass: 628.27
• IUPAC Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-1-ium-4-yl]methyl]acetamide
• SMILES: COCC[NH+]1CCN(c2ccc(Oc3cc(C[NH+]4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C32H40Cl2N6O3/c1-23(41)35-20-24-5-7-39(8-6-24)22-25-15-30(26-17-27(33)19-28(34)18-26)37-32(16-25)43-29-3-4-31(36-21-29)40-11-9-38(10-12-40)13-14-42-2/h3-4,15-19,21,24H,5-14,20,22H2,1-2H3,(H,35,41)/p+2
• InChIKey: AUPHEGBHBGKBKL-UHFFFAOYSA-P
• XLogP: 2.53
• TPSA: 85.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.63
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-1-ium-4-yl]methyl]acetamide?

The IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-1-ium-4-yl]methyl]acetamide (CID 163184886) is N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-1-ium-4-yl]methyl]acetamide.

What is the SMILES notation for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-1-ium-4-yl]methyl]acetamide?

The canonical SMILES for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-1-ium-4-yl]methyl]acetamide is COCC[NH+]1CCN(c2ccc(Oc3cc(C[NH+]4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

What is the InChIKey of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-1-ium-4-yl]methyl]acetamide?

The InChIKey is AUPHEGBHBGKBKL-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H40Cl2N6O3/c1-23(41)35-20-24-5-7-39(8-6-24)22-25-15-30(26-17-27(33)19-28(34)18-26)37-32(16-25)43-29-3-4-31(36-21-29)40-11-9-38(10-12-40)13-14-42-2/h3-4,15-19,21,24H,5-14,20,22H2,1-2H3,(H,35,41)/p+2.

What are the key properties of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-1-ium-4-yl]methyl]acetamide?

N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-1-ium-4-yl]methyl]acetamide has a molecular weight of 629.63 g/mol, XLogP of 2.53, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-1-ium-4-yl]methyl]acetamide is sourced from PubChem (CID 163184886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).