N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O9 — CID 162662314

About N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid)

N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162662314) has the molecular formula C23H27F6N3O9 and a molecular weight of 603.47 g/mol. Its IUPAC name is N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162662314
• Molecular Formula: C23H27F6N3O9
• Molecular Weight: 603.47 g/mol
• Exact Mass: 603.17
• IUPAC Name: N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: NCC(CN)CCCCNC(=O)COC1=CC(=O)c2c(O)cccc2C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N3O5.2C2HF3O2/c20-9-12(10-21)4-1-2-7-22-17(25)11-27-16-8-15(24)18-13(19(16)26)5-3-6-14(18)23;2*3-2(4,5)1(6)7/h3,5-6,8,12,23H,1-2,4,7,9-11,20-21H2,(H,22,25);2*(H,6,7)
• InChIKey: SCESDZIWMMEIAB-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 219.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.47
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid) (CID 162662314) is N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid) is NCC(CN)CCCCNC(=O)COC1=CC(=O)c2c(O)cccc2C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SCESDZIWMMEIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5.2C2HF3O2/c20-9-12(10-21)4-1-2-7-22-17(25)11-27-16-8-15(24)18-13(19(16)26)5-3-6-14(18)23;2*3-2(4,5)1(6)7/h3,5-6,8,12,23H,1-2,4,7,9-11,20-21H2,(H,22,25);2*(H,6,7).

What are the key properties of N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid)?

N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 603.47 g/mol, XLogP of 1.76, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162662314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).