4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride

C29H33Cl3N4O2 — CID 110183550

About 4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride

4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride (PubChem CID 110183550) has the molecular formula C29H33Cl3N4O2 and a molecular weight of 575.97 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride
• PubChem CID: 110183550
• Molecular Formula: C29H33Cl3N4O2
• Molecular Weight: 575.97 g/mol
• Exact Mass: 574.17
• IUPAC Name: 4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride
• SMILES: COc1ccccc1[NH+]1CC[NH+](CCCn2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C29H31ClN4O2.2ClH/c1-36-28-10-5-4-9-27(28)33-19-17-32(18-20-33)15-6-16-34-29(35)25-8-3-2-7-24(25)26(31-34)21-22-11-13-23(30)14-12-22;;/h2-5,7-14H,6,15-21H2,1H3;2*1H
• InChIKey: WNJFARFECUATMX-UHFFFAOYSA-N
• XLogP: -3.84
• TPSA: 53.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.97
LogP ≤ 5	-3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride?

The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride (CID 110183550) is 4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride.

What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride?

The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride is COc1ccccc1[NH+]1CC[NH+](CCCn2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.[Cl-].[Cl-].

What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride?

The InChIKey is WNJFARFECUATMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2.2ClH/c1-36-28-10-5-4-9-27(28)33-19-17-32(18-20-33)15-6-16-34-29(35)25-8-3-2-7-24(25)26(31-34)21-22-11-13-23(30)14-12-22;;/h2-5,7-14H,6,15-21H2,1H3;2*1H.

What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride?

4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride has a molecular weight of 575.97 g/mol, XLogP of -3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)methyl]-2-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]phthalazin-1-one dichloride is sourced from PubChem (CID 110183550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).