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

C23H36Cl2N2O6 — CID 110181906

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

1-[4-(3-methylphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;dichloride;hydrate (PubChem CID 110181906) has the molecular formula C23H36Cl2N2O6 and a molecular weight of 507.46 g/mol. Its IUPAC name is 1-[4-(3-methylphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;dichloride;hydrate.

Molecular Properties

• Compound Name: 1-[4-(3-methylphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;dichloride;hydrate
• PubChem CID: 110181906
• Molecular Formula: C23H36Cl2N2O6
• Molecular Weight: 507.46 g/mol
• Exact Mass: 506.20
• IUPAC Name: 1-[4-(3-methylphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;dichloride;hydrate
• SMILES: COc1cc(OCC(O)C[NH+]2CC[NH+](c3cccc(C)c3)CC2)cc(OC)c1OC.O.[Cl-].[Cl-]
• InChI: InChI=1S/C23H32N2O5.2ClH.H2O/c1-17-6-5-7-18(12-17)25-10-8-24(9-11-25)15-19(26)16-30-20-13-21(27-2)23(29-4)22(14-20)28-3;;;/h5-7,12-14,19,26H,8-11,15-16H2,1-4H3;2*1H;1H2
• InChIKey: BMTAOCGYFJLKBS-UHFFFAOYSA-N
• XLogP: -6.94
• TPSA: 97.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	-6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-(3-methylphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;dichloride;hydrate (CID 110181906) is 1-[4-(3-methylphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;dichloride;hydrate.

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

The canonical SMILES for 1-[4-(3-methylphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;dichloride;hydrate is COc1cc(OCC(O)C[NH+]2CC[NH+](c3cccc(C)c3)CC2)cc(OC)c1OC.O.[Cl-].[Cl-].

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

The InChIKey is BMTAOCGYFJLKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5.2ClH.H2O/c1-17-6-5-7-18(12-17)25-10-8-24(9-11-25)15-19(26)16-30-20-13-21(27-2)23(29-4)22(14-20)28-3;;;/h5-7,12-14,19,26H,8-11,15-16H2,1-4H3;2*1H;1H2.

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

1-[4-(3-methylphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;dichloride;hydrate has a molecular weight of 507.46 g/mol, XLogP of -6.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-methylphenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;dichloride;hydrate is sourced from PubChem (CID 110181906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).