2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid)

C25H45F9N8O8 — CID 19000114

About 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid)

2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 19000114) has the molecular formula C25H45F9N8O8 and a molecular weight of 756.66 g/mol. Its IUPAC name is 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 19000114
• Molecular Formula: C25H45F9N8O8
• Molecular Weight: 756.66 g/mol
• Exact Mass: 756.32
• IUPAC Name: 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: NCCCNCCCCNC(=O)NCC(=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/C19H42N8O2.3C2HF3O2/c20-10-9-12-23-11-7-8-15-26-19(29)27-16-17(28)24-13-5-3-1-2-4-6-14-25-18(21)22;3*3-2(4,5)1(6)7/h23H,1-16,20H2,(H,24,28)(H4,21,22,25)(H2,26,27,29);3*(H,6,7)
• InChIKey: IKOSMJZMWOYMRW-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 284.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.66
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid) (CID 19000114) is 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid) is NCCCNCCCCNC(=O)NCC(=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 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is IKOSMJZMWOYMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N8O2.3C2HF3O2/c20-10-9-12-23-11-7-8-15-26-19(29)27-16-17(28)24-13-5-3-1-2-4-6-14-25-18(21)22;3*3-2(4,5)1(6)7/h23H,1-16,20H2,(H,24,28)(H4,21,22,25)(H2,26,27,29);3*(H,6,7).

What are the key properties of 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid)?

2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 756.66 g/mol, XLogP of 1.63, 19 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 19000114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).