4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)

C19H26F9N7O6 — CID 175900985

About 4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)

4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175900985) has the molecular formula C19H26F9N7O6 and a molecular weight of 619.44 g/mol. Its IUPAC name is 4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175900985
• Molecular Formula: C19H26F9N7O6
• Molecular Weight: 619.44 g/mol
• Exact Mass: 619.18
• IUPAC Name: 4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ncc(-c2n(CCCN)cc[n+]2CCCN)c1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C13H23N7.3C2HF3O2/c1-18-12(16)11(10-17-18)13-19(6-2-4-14)8-9-20(13)7-3-5-15;3*3-2(4,5)1(6)7/h8-10,16H,2-7,14-15H2,1H3;3*(H,6,7)
• InChIKey: MOIKJGREYOAUSF-UHFFFAOYSA-N
• XLogP: 0.02
• TPSA: 219.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.44
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) (CID 175900985) is 4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) is Cn1ncc(-c2n(CCCN)cc[n+]2CCCN)c1N.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 4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MOIKJGREYOAUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N7.3C2HF3O2/c1-18-12(16)11(10-17-18)13-19(6-2-4-14)8-9-20(13)7-3-5-15;3*3-2(4,5)1(6)7/h8-10,16H,2-7,14-15H2,1H3;3*(H,6,7).

What are the key properties of 4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)?

4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 619.44 g/mol, XLogP of 0.02, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-bis(3-aminopropyl)imidazol-1-ium-2-yl]-1-methylpyrazol-5-amine;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175900985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).