bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid

C34H52N6O14 — CID 91825958

About bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid

bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid (PubChem CID 91825958) has the molecular formula C34H52N6O14 and a molecular weight of 768.82 g/mol. Its IUPAC name is bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid.

Molecular Properties

• Compound Name: bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid
• PubChem CID: 91825958
• Molecular Formula: C34H52N6O14
• Molecular Weight: 768.82 g/mol
• Exact Mass: 768.35
• IUPAC Name: bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid
• SMILES: O=C(NCCNC[C@@H](O)COc1ccc(O)cc1)N1CCOCC1.O=C(NCCNC[C@@H](O)COc1ccc(O)cc1)N1CCOCC1.O=C(O)C(=O)O
• InChI: InChI=1S/2C16H25N3O5.C2H2O4/c2*20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19;3-1(4)2(5)6/h2*1-4,14,17,20-21H,5-12H2,(H,18,22);(H,3,4)(H,5,6)/t2*14-;/m11./s1
• InChIKey: SFESMVIUBTVCJQ-XZPBZCASSA-N
• XLogP: -1.32
• TPSA: 281.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.82
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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 bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid?

The IUPAC name of bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid (CID 91825958) is bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid.

What is the SMILES notation for bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid?

The canonical SMILES for bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid is O=C(NCCNC[C@@H](O)COc1ccc(O)cc1)N1CCOCC1.O=C(NCCNC[C@@H](O)COc1ccc(O)cc1)N1CCOCC1.O=C(O)C(=O)O.

What is the InChIKey of bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid?

The InChIKey is SFESMVIUBTVCJQ-XZPBZCASSA-N. The full InChI is InChI=1S/2C16H25N3O5.C2H2O4/c2*20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19;3-1(4)2(5)6/h2*1-4,14,17,20-21H,5-12H2,(H,18,22);(H,3,4)(H,5,6)/t2*14-;/m11./s1.

What are the key properties of bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid?

bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid has a molecular weight of 768.82 g/mol, XLogP of -1.32, 16 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid is sourced from PubChem (CID 91825958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).