N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate)

C31H44F9N7O6-2 — CID 158368004

About N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate)

N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate) (PubChem CID 158368004) has the molecular formula C31H44F9N7O6-2 and a molecular weight of 781.72 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate)
• PubChem CID: 158368004
• Molecular Formula: C31H44F9N7O6-2
• Molecular Weight: 781.72 g/mol
• Exact Mass: 781.32
• IUPAC Name: N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate)
• SMILES: CCCCCn1cc[n+](CCCCC)c1/N=N/c1ccc(N(CCCN)CCCN)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H44N7.3C2HF3O2/c1-3-5-7-17-31-21-22-32(18-8-6-4-2)25(31)29-28-23-11-13-24(14-12-23)30(19-9-15-26)20-10-16-27;3*3-2(4,5)1(6)7/h11-14,21-22H,3-10,15-20,26-27H2,1-2H3;3*(H,6,7)/q+1;;;/p-3
• InChIKey: UWSGSDFHPHQBGX-UHFFFAOYSA-K
• XLogP: 2.97
• TPSA: 209.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.72
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate)?

The IUPAC name of N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate) (CID 158368004) is N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate).

What is the SMILES notation for N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate)?

The canonical SMILES for N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate) is CCCCCn1cc[n+](CCCCC)c1/N=N/c1ccc(N(CCCN)CCCN)cc1.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'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate)?

The InChIKey is UWSGSDFHPHQBGX-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H44N7.3C2HF3O2/c1-3-5-7-17-31-21-22-32(18-8-6-4-2)25(31)29-28-23-11-13-24(14-12-23)30(19-9-15-26)20-10-16-27;3*3-2(4,5)1(6)7/h11-14,21-22H,3-10,15-20,26-27H2,1-2H3;3*(H,6,7)/q+1;;;/p-3.

What are the key properties of N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate)?

N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate) has a molecular weight of 781.72 g/mol, XLogP of 2.97, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 158368004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).