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

C24H36Cl2N2O7 — CID 110181910

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

1-[4-(3,5-dimethoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride (PubChem CID 110181910) has the molecular formula C24H36Cl2N2O7 and a molecular weight of 535.47 g/mol. Its IUPAC name is 1-[4-(3,5-dimethoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride.

Molecular Properties

• Compound Name: 1-[4-(3,5-dimethoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
• PubChem CID: 110181910
• Molecular Formula: C24H36Cl2N2O7
• Molecular Weight: 535.47 g/mol
• Exact Mass: 534.19
• IUPAC Name: 1-[4-(3,5-dimethoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
• SMILES: COc1cc(OC)cc([NH+]2CC[NH+](CC(O)COc3cc(OC)c(OC)c(OC)c3)CC2)c1.[Cl-].[Cl-]
• InChI: InChI=1S/C24H34N2O7.2ClH/c1-28-19-10-17(11-20(12-19)29-2)26-8-6-25(7-9-26)15-18(27)16-33-21-13-22(30-3)24(32-5)23(14-21)31-4;;/h10-14,18,27H,6-9,15-16H2,1-5H3;2*1H
• InChIKey: ZSZMVVLQDVSIOP-UHFFFAOYSA-N
• XLogP: -6.41
• TPSA: 84.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	-6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-(3,5-dimethoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride (CID 110181910) is 1-[4-(3,5-dimethoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride.

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

The canonical SMILES for 1-[4-(3,5-dimethoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride is COc1cc(OC)cc([NH+]2CC[NH+](CC(O)COc3cc(OC)c(OC)c(OC)c3)CC2)c1.[Cl-].[Cl-].

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

The InChIKey is ZSZMVVLQDVSIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O7.2ClH/c1-28-19-10-17(11-20(12-19)29-2)26-8-6-25(7-9-26)15-18(27)16-33-21-13-22(30-3)24(32-5)23(14-21)31-4;;/h10-14,18,27H,6-9,15-16H2,1-5H3;2*1H.

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

1-[4-(3,5-dimethoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride has a molecular weight of 535.47 g/mol, XLogP of -6.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-dimethoxyphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride is sourced from PubChem (CID 110181910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).