N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid

C31H36N2O9S — CID 19800280

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid (PubChem CID 19800280) has the molecular formula C31H36N2O9S and a molecular weight of 612.70 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid
• PubChem CID: 19800280
• Molecular Formula: C31H36N2O9S
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.21
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid
• SMILES: CCc1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCNCCc2ccc(OC)c(OC)c2)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C29H34N2O5S.C2H2O4/c1-4-23-21-31-18-6-5-8-26(31)29(23)37(32,33)25-12-10-24(11-13-25)36-19-7-16-30-17-15-22-9-14-27(34-2)28(20-22)35-3;3-1(4)2(5)6/h5-6,8-14,18,20-21,30H,4,7,15-17,19H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: PUHYAXFGUGZEDL-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 152.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.70
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid (CID 19800280) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid is CCc1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCNCCc2ccc(OC)c(OC)c2)cc1.O=C(O)C(=O)O.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid?

The InChIKey is PUHYAXFGUGZEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5S.C2H2O4/c1-4-23-21-31-18-6-5-8-26(31)29(23)37(32,33)25-12-10-24(11-13-25)36-19-7-16-30-17-15-22-9-14-27(34-2)28(20-22)35-3;3-1(4)2(5)6/h5-6,8-14,18,20-21,30H,4,7,15-17,19H2,1-3H3;(H,3,4)(H,5,6).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid?

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid has a molecular weight of 612.70 g/mol, XLogP of 4.11, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid is sourced from PubChem (CID 19800280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).