2-[4-[[5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]phenyl]propan-2-ol;ethane

C33H42N2O5 — CID 91183598

About 2-[4-[[5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]phenyl]propan-2-ol;ethane

2-[4-[[5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]phenyl]propan-2-ol;ethane (PubChem CID 91183598) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is 2-[4-[[5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]phenyl]propan-2-ol;ethane.

Molecular Properties

• Compound Name: 2-[4-[[5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]phenyl]propan-2-ol;ethane
• PubChem CID: 91183598
• Molecular Formula: C33H42N2O5
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.31
• IUPAC Name: 2-[4-[[5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]phenyl]propan-2-ol;ethane
• SMILES: CC.CC.COc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(Oc3ccc(C(C)(C)O)cc3)nc2)cc1OC
• InChI: InChI=1S/C29H30N2O5.2C2H6/c1-29(2,32)23-7-9-24(10-8-23)36-28-12-6-22(19-30-28)25(17-20-13-15-31(33)16-14-20)21-5-11-26(34-3)27(18-21)35-4;2*1-2/h5-16,18-19,25,32H,17H2,1-4H3;2*1-2H3
• InChIKey: ZOBPXPIWIDEVSW-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]phenyl]propan-2-ol;ethane?

The IUPAC name of 2-[4-[[5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]phenyl]propan-2-ol;ethane (CID 91183598) is 2-[4-[[5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]phenyl]propan-2-ol;ethane.

What is the SMILES notation for 2-[4-[[5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]phenyl]propan-2-ol;ethane?

The canonical SMILES for 2-[4-[[5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]phenyl]propan-2-ol;ethane is CC.CC.COc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(Oc3ccc(C(C)(C)O)cc3)nc2)cc1OC.

What is the InChIKey of 2-[4-[[5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]phenyl]propan-2-ol;ethane?

The InChIKey is ZOBPXPIWIDEVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5.2C2H6/c1-29(2,32)23-7-9-24(10-8-23)36-28-12-6-22(19-30-28)25(17-20-13-15-31(33)16-14-20)21-5-11-26(34-3)27(18-21)35-4;2*1-2/h5-16,18-19,25,32H,17H2,1-4H3;2*1-2H3.

What are the key properties of 2-[4-[[5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]phenyl]propan-2-ol;ethane?

2-[4-[[5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]phenyl]propan-2-ol;ethane has a molecular weight of 546.71 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]phenyl]propan-2-ol;ethane is sourced from PubChem (CID 91183598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).