1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate)

C28H44N2O14 — CID 110183720

About 1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate)

1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate) (PubChem CID 110183720) has the molecular formula C28H44N2O14 and a molecular weight of 632.66 g/mol. Its IUPAC name is 1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate).

Molecular Properties

• Compound Name: 1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate)
• PubChem CID: 110183720
• Molecular Formula: C28H44N2O14
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.28
• IUPAC Name: 1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate)
• SMILES: COc1cc(OCC(O)C[NH+]2CC[NH+](C(C)(O)C3CCCCC3)CC2)cc(OC)c1OC.O=C([O-])C(=O)O.O=C([O-])C(=O)O
• InChI: InChI=1S/C24H40N2O6.2C2H2O4/c1-24(28,18-8-6-5-7-9-18)26-12-10-25(11-13-26)16-19(27)17-32-20-14-21(29-2)23(31-4)22(15-20)30-3;2*3-1(4)2(5)6/h14-15,18-19,27-28H,5-13,16-17H2,1-4H3;2*(H,3,4)(H,5,6)
• InChIKey: VYXHWLKMKPEGAG-UHFFFAOYSA-N
• XLogP: -4.83
• TPSA: 241.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate)?

The IUPAC name of 1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate) (CID 110183720) is 1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate).

What is the SMILES notation for 1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate)?

The canonical SMILES for 1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate) is COc1cc(OCC(O)C[NH+]2CC[NH+](C(C)(O)C3CCCCC3)CC2)cc(OC)c1OC.O=C([O-])C(=O)O.O=C([O-])C(=O)O.

What is the InChIKey of 1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate)?

The InChIKey is VYXHWLKMKPEGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O6.2C2H2O4/c1-24(28,18-8-6-5-7-9-18)26-12-10-25(11-13-26)16-19(27)17-32-20-14-21(29-2)23(31-4)22(15-20)30-3;2*3-1(4)2(5)6/h14-15,18-19,27-28H,5-13,16-17H2,1-4H3;2*(H,3,4)(H,5,6).

What are the key properties of 1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate)?

1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate) has a molecular weight of 632.66 g/mol, XLogP of -4.83, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1-cyclohexyl-1-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;bis(2-hydroxy-2-oxoacetate) is sourced from PubChem (CID 110183720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).