N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

C31H32F6N3O7+ — CID 11296841

About N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 11296841) has the molecular formula C31H32F6N3O7+ and a molecular weight of 672.60 g/mol. Its IUPAC name is N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 11296841
• Molecular Formula: C31H32F6N3O7+
• Molecular Weight: 672.60 g/mol
• Exact Mass: 672.21
• IUPAC Name: N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: C[N+]1(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29N3O3.2C2HF3O2/c1-30(12-10-28-11-13-30)18-21-5-3-7-23(15-21)22-6-2-4-20(14-22)17-29-27(31)24-8-9-25-26(16-24)33-19-32-25;2*3-2(4,5)1(6)7/h2-9,14-16,28H,10-13,17-19H2,1H3;2*(H,6,7)/p+1
• InChIKey: WHOJMROIHASPNS-UHFFFAOYSA-O
• XLogP: 4.83
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.60
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 11296841) is N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is C[N+]1(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WHOJMROIHASPNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29N3O3.2C2HF3O2/c1-30(12-10-28-11-13-30)18-21-5-3-7-23(15-21)22-6-2-4-20(14-22)17-29-27(31)24-8-9-25-26(16-24)33-19-32-25;2*3-2(4,5)1(6)7/h2-9,14-16,28H,10-13,17-19H2,1H3;2*(H,6,7)/p+1.

What are the key properties of N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 672.60 g/mol, XLogP of 4.83, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[(1-methylpiperazin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11296841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).