5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C31H36N4O8 — CID 176869487

About 5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 176869487) has the molecular formula C31H36N4O8 and a molecular weight of 592.65 g/mol. Its IUPAC name is 5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 176869487
• Molecular Formula: C31H36N4O8
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.25
• IUPAC Name: 5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: C=C(NCCOCCOCCOCCNCN)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
• InChI: InChI=1S/C31H36N4O8/c1-20(34-9-11-41-13-15-42-14-12-40-10-8-33-19-32)35-21-2-5-24(27(16-21)31(38)39)30-25-6-3-22(36)17-28(25)43-29-18-23(37)4-7-26(29)30/h2-7,16-18,33-36H,1,8-15,19,32H2,(H,38,39)
• InChIKey: NARGXQBWJZKMNI-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 177.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 176869487) is 5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is C=C(NCCOCCOCCOCCNCN)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.

What is the InChIKey of 5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is NARGXQBWJZKMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O8/c1-20(34-9-11-41-13-15-42-14-12-40-10-8-33-19-32)35-21-2-5-24(27(16-21)31(38)39)30-25-6-3-22(36)17-28(25)43-29-18-23(37)4-7-26(29)30/h2-7,16-18,33-36H,1,8-15,19,32H2,(H,38,39).

What are the key properties of 5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 592.65 g/mol, XLogP of 3.00, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-[2-[2-[2-(aminomethylamino)ethoxy]ethoxy]ethoxy]ethylamino]ethenylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 176869487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).