1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride

C23H34Cl2N2O6 — CID 110181188

About 1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride

1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride (PubChem CID 110181188) has the molecular formula C23H34Cl2N2O6 and a molecular weight of 505.44 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride.

Molecular Properties

• Compound Name: 1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
• PubChem CID: 110181188
• Molecular Formula: C23H34Cl2N2O6
• Molecular Weight: 505.44 g/mol
• Exact Mass: 504.18
• IUPAC Name: 1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
• SMILES: COc1ccc([NH+]2CC[NH+](CC(O)COc3cc(OC)c(OC)c(OC)c3)CC2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C23H32N2O6.2ClH/c1-27-19-7-5-17(6-8-19)25-11-9-24(10-12-25)15-18(26)16-31-20-13-21(28-2)23(30-4)22(14-20)29-3;;/h5-8,13-14,18,26H,9-12,15-16H2,1-4H3;2*1H
• InChIKey: VWRNFWSCRAYZJL-UHFFFAOYSA-N
• XLogP: -6.42
• TPSA: 75.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.44
LogP ≤ 5	-6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride?

The IUPAC name of 1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride (CID 110181188) is 1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride.

What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride?

The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride is COc1ccc([NH+]2CC[NH+](CC(O)COc3cc(OC)c(OC)c(OC)c3)CC2)cc1.[Cl-].[Cl-].

What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride?

The InChIKey is VWRNFWSCRAYZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6.2ClH/c1-27-19-7-5-17(6-8-19)25-11-9-24(10-12-25)15-18(26)16-31-20-13-21(28-2)23(30-4)22(14-20)29-3;;/h5-8,13-14,18,26H,9-12,15-16H2,1-4H3;2*1H.

What are the key properties of 1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride?

1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride has a molecular weight of 505.44 g/mol, XLogP of -6.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride is sourced from PubChem (CID 110181188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).