N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid)

C26H46F9N7O9 — CID 19043111

About N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid)

N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 19043111) has the molecular formula C26H46F9N7O9 and a molecular weight of 771.68 g/mol. Its IUPAC name is N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 19043111
• Molecular Formula: C26H46F9N7O9
• Molecular Weight: 771.68 g/mol
• Exact Mass: 771.32
• IUPAC Name: N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC(N)CCNCCCCNC(=O)C(O)C(=O)NCCCCCCCCN=C(N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H43N7O3.3C2HF3O2/c1-16(21)10-15-24-11-8-9-13-26-19(30)17(28)18(29)25-12-6-4-2-3-5-7-14-27-20(22)23;3*3-2(4,5)1(6)7/h16-17,24,28H,2-15,21H2,1H3,(H,25,29)(H,26,30)(H4,22,23,27);3*(H,6,7)
• InChIKey: CHCUAFWREBTGPU-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 292.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.68
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid) (CID 19043111) is N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid) is CC(N)CCNCCCCNC(=O)C(O)C(=O)NCCCCCCCCN=C(N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is CHCUAFWREBTGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N7O3.3C2HF3O2/c1-16(21)10-15-24-11-8-9-13-26-19(30)17(28)18(29)25-12-6-4-2-3-5-7-14-27-20(22)23;3*3-2(4,5)1(6)7/h16-17,24,28H,2-15,21H2,1H3,(H,25,29)(H,26,30)(H4,22,23,27);3*(H,6,7).

What are the key properties of N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid)?

N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 771.68 g/mol, XLogP of 1.20, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 19043111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).