1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride

C34H58Cl4N4O6 — CID 110185993

About 1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride

1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride (PubChem CID 110185993) has the molecular formula C34H58Cl4N4O6 and a molecular weight of 760.67 g/mol. Its IUPAC name is 1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride.

Molecular Properties

• Compound Name: 1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride
• PubChem CID: 110185993
• Molecular Formula: C34H58Cl4N4O6
• Molecular Weight: 760.67 g/mol
• Exact Mass: 758.31
• IUPAC Name: 1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride
• SMILES: COc1ccccc1[NH+]1CC[NH+](CC(O)COCCCCCCOCC(O)C[NH+]2CC[NH+](c3ccccc3OC)CC2)CC1.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C34H54N4O6.4ClH/c1-41-33-13-7-5-11-31(33)37-19-15-35(16-20-37)25-29(39)27-43-23-9-3-4-10-24-44-28-30(40)26-36-17-21-38(22-18-36)32-12-6-8-14-34(32)42-2;;;;/h5-8,11-14,29-30,39-40H,3-4,9-10,15-28H2,1-2H3;4*1H
• InChIKey: AQFBLCOTHWZVKH-UHFFFAOYSA-N
• XLogP: -14.43
• TPSA: 95.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.67
LogP ≤ 5	-14.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride?

The IUPAC name of 1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride (CID 110185993) is 1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride.

What is the SMILES notation for 1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride?

The canonical SMILES for 1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride is COc1ccccc1[NH+]1CC[NH+](CC(O)COCCCCCCOCC(O)C[NH+]2CC[NH+](c3ccccc3OC)CC2)CC1.[Cl-].[Cl-].[Cl-].[Cl-].

What is the InChIKey of 1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride?

The InChIKey is AQFBLCOTHWZVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N4O6.4ClH/c1-41-33-13-7-5-11-31(33)37-19-15-35(16-20-37)25-29(39)27-43-23-9-3-4-10-24-44-28-30(40)26-36-17-21-38(22-18-36)32-12-6-8-14-34(32)42-2;;;;/h5-8,11-14,29-30,39-40H,3-4,9-10,15-28H2,1-2H3;4*1H.

What are the key properties of 1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride?

1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride has a molecular weight of 760.67 g/mol, XLogP of -14.43, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propoxy]hexoxy]-3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propan-2-ol tetrachloride is sourced from PubChem (CID 110185993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).