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

C22H31Cl2FN2O5 — CID 110181200

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

1-[4-(4-fluorophenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride (PubChem CID 110181200) has the molecular formula C22H31Cl2FN2O5 and a molecular weight of 493.40 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride.

Molecular Properties

• Compound Name: 1-[4-(4-fluorophenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
• PubChem CID: 110181200
• Molecular Formula: C22H31Cl2FN2O5
• Molecular Weight: 493.40 g/mol
• Exact Mass: 492.16
• IUPAC Name: 1-[4-(4-fluorophenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
• SMILES: COc1cc(OCC(O)C[NH+]2CC[NH+](c3ccc(F)cc3)CC2)cc(OC)c1OC.[Cl-].[Cl-]
• InChI: InChI=1S/C22H29FN2O5.2ClH/c1-27-20-12-19(13-21(28-2)22(20)29-3)30-15-18(26)14-24-8-10-25(11-9-24)17-6-4-16(23)5-7-17;;/h4-7,12-13,18,26H,8-11,14-15H2,1-3H3;2*1H
• InChIKey: XNCWPBATIOXTQC-UHFFFAOYSA-N
• XLogP: -6.29
• TPSA: 66.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.40
LogP ≤ 5	-6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-(4-fluorophenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride (CID 110181200) is 1-[4-(4-fluorophenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride.

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

The canonical SMILES for 1-[4-(4-fluorophenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride is COc1cc(OCC(O)C[NH+]2CC[NH+](c3ccc(F)cc3)CC2)cc(OC)c1OC.[Cl-].[Cl-].

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

The InChIKey is XNCWPBATIOXTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O5.2ClH/c1-27-20-12-19(13-21(28-2)22(20)29-3)30-15-18(26)14-24-8-10-25(11-9-24)17-6-4-16(23)5-7-17;;/h4-7,12-13,18,26H,8-11,14-15H2,1-3H3;2*1H.

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

1-[4-(4-fluorophenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride has a molecular weight of 493.40 g/mol, XLogP of -6.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-fluorophenyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride is sourced from PubChem (CID 110181200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).