1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+)

C26H35Mn2N12O2+ — CID 140565679

About 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+)

1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+) (PubChem CID 140565679) has the molecular formula C26H35Mn2N12O2+ and a molecular weight of 657.52 g/mol. Its IUPAC name is 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+).

Molecular Properties

• Compound Name: 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+)
• PubChem CID: 140565679
• Molecular Formula: C26H35Mn2N12O2+
• Molecular Weight: 657.52 g/mol
• Exact Mass: 657.18
• IUPAC Name: 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+)
• SMILES: Cn1ccnc1CN(Cc1cc(CN(Cc2nccn2C)Cc2nccn2C)[n-]n1)Cc1nccn1C.O=CO.[Mn+2].[Mn]
• InChI: InChI=1S/C25H33N12.CH2O2.2Mn/c1-32-9-5-26-22(32)16-36(17-23-27-6-10-33(23)2)14-20-13-21(31-30-20)15-37(18-24-28-7-11-34(24)3)19-25-29-8-12-35(25)4;2-1-3;;/h5-13H,14-19H2,1-4H3;1H,(H,2,3);;/q-1;;;+2
• InChIKey: KHEOPAHBHHVHNA-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 142.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.52
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+)?

The IUPAC name of 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+) (CID 140565679) is 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+).

What is the SMILES notation for 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+)?

The canonical SMILES for 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+) is Cn1ccnc1CN(Cc1cc(CN(Cc2nccn2C)Cc2nccn2C)[n-]n1)Cc1nccn1C.O=CO.[Mn+2].[Mn].

What is the InChIKey of 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+)?

The InChIKey is KHEOPAHBHHVHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N12.CH2O2.2Mn/c1-32-9-5-26-22(32)16-36(17-23-27-6-10-33(23)2)14-20-13-21(31-30-20)15-37(18-24-28-7-11-34(24)3)19-25-29-8-12-35(25)4;2-1-3;;/h5-13H,14-19H2,1-4H3;1H,(H,2,3);;/q-1;;;+2.

What are the key properties of 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+)?

1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+) has a molecular weight of 657.52 g/mol, XLogP of 1.07, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazol-1-id-5-yl]-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine;formic acid;manganese;manganese(2+) is sourced from PubChem (CID 140565679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).