[4-[3-phenyl-5-[(quinoxaline-6-carbonylamino)methyl]-1,6-naphthyridin-1-ium-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)

C35H26F6N6O5 — CID 87232714

About [4-[3-phenyl-5-[(quinoxaline-6-carbonylamino)methyl]-1,6-naphthyridin-1-ium-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)

[4-[3-phenyl-5-[(quinoxaline-6-carbonylamino)methyl]-1,6-naphthyridin-1-ium-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) (PubChem CID 87232714) has the molecular formula C35H26F6N6O5 and a molecular weight of 724.62 g/mol. Its IUPAC name is [4-[3-phenyl-5-[(quinoxaline-6-carbonylamino)methyl]-1,6-naphthyridin-1-ium-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: [4-[3-phenyl-5-[(quinoxaline-6-carbonylamino)methyl]-1,6-naphthyridin-1-ium-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87232714
• Molecular Formula: C35H26F6N6O5
• Molecular Weight: 724.62 g/mol
• Exact Mass: 724.19
• IUPAC Name: [4-[3-phenyl-5-[(quinoxaline-6-carbonylamino)methyl]-1,6-naphthyridin-1-ium-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)
• SMILES: O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]Cc1ccc(-c2[nH+]c3ccnc(CNC(=O)c4ccc5nccnc5c4)c3cc2-c2ccccc2)cc1
• InChI: InChI=1S/C31H24N6O.2C2HF3O2/c32-18-20-6-8-22(9-7-20)30-24(21-4-2-1-3-5-21)17-25-26(37-30)12-13-33-29(25)19-36-31(38)23-10-11-27-28(16-23)35-15-14-34-27;2*3-2(4,5)1(6)7/h1-17H,18-19,32H2,(H,36,38);2*(H,6,7)
• InChIKey: PICJVOLBSGQIFF-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 189.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.62
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[3-phenyl-5-[(quinoxaline-6-carbonylamino)methyl]-1,6-naphthyridin-1-ium-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of [4-[3-phenyl-5-[(quinoxaline-6-carbonylamino)methyl]-1,6-naphthyridin-1-ium-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) (CID 87232714) is [4-[3-phenyl-5-[(quinoxaline-6-carbonylamino)methyl]-1,6-naphthyridin-1-ium-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for [4-[3-phenyl-5-[(quinoxaline-6-carbonylamino)methyl]-1,6-naphthyridin-1-ium-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for [4-[3-phenyl-5-[(quinoxaline-6-carbonylamino)methyl]-1,6-naphthyridin-1-ium-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]Cc1ccc(-c2[nH+]c3ccnc(CNC(=O)c4ccc5nccnc5c4)c3cc2-c2ccccc2)cc1.

What is the InChIKey of [4-[3-phenyl-5-[(quinoxaline-6-carbonylamino)methyl]-1,6-naphthyridin-1-ium-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is PICJVOLBSGQIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6O.2C2HF3O2/c32-18-20-6-8-22(9-7-20)30-24(21-4-2-1-3-5-21)17-25-26(37-30)12-13-33-29(25)19-36-31(38)23-10-11-27-28(16-23)35-15-14-34-27;2*3-2(4,5)1(6)7/h1-17H,18-19,32H2,(H,36,38);2*(H,6,7).

What are the key properties of [4-[3-phenyl-5-[(quinoxaline-6-carbonylamino)methyl]-1,6-naphthyridin-1-ium-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

[4-[3-phenyl-5-[(quinoxaline-6-carbonylamino)methyl]-1,6-naphthyridin-1-ium-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 724.62 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-phenyl-5-[(quinoxaline-6-carbonylamino)methyl]-1,6-naphthyridin-1-ium-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87232714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).