manganese(2+);N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine;dihydrate

C27H28MnN10O2S3+2 — CID 169285975

About manganese(2+);N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine;dihydrate

manganese(2+);N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine;dihydrate (PubChem CID 169285975) has the molecular formula C27H28MnN10O2S3+2 and a molecular weight of 675.73 g/mol. Its IUPAC name is manganese(2+);N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine;dihydrate.

Molecular Properties

• Compound Name: manganese(2+);N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine;dihydrate
• PubChem CID: 169285975
• Molecular Formula: C27H28MnN10O2S3+2
• Molecular Weight: 675.73 g/mol
• Exact Mass: 675.09
• IUPAC Name: manganese(2+);N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine;dihydrate
• SMILES: O.O.[Mn+2].c1ccc(-c2csc(NCN(CNc3nc(-c4ccccn4)cs3)CNc3nc(-c4ccccn4)cs3)n2)nc1
• InChI: InChI=1S/C27H24N10S3.Mn.2H2O/c1-4-10-28-19(7-1)22-13-38-25(34-22)31-16-37(17-32-26-35-23(14-39-26)20-8-2-5-11-29-20)18-33-27-36-24(15-40-27)21-9-3-6-12-30-21;;;/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36);;2*1H2/q;+2
• InChIKey: LNANKWBWUZZXRS-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 179.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.73
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of manganese(2+);N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine;dihydrate?

The IUPAC name of manganese(2+);N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine;dihydrate (CID 169285975) is manganese(2+);N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine;dihydrate.

What is the SMILES notation for manganese(2+);N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine;dihydrate?

The canonical SMILES for manganese(2+);N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine;dihydrate is O.O.[Mn+2].c1ccc(-c2csc(NCN(CNc3nc(-c4ccccn4)cs3)CNc3nc(-c4ccccn4)cs3)n2)nc1.

What is the InChIKey of manganese(2+);N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine;dihydrate?

The InChIKey is LNANKWBWUZZXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N10S3.Mn.2H2O/c1-4-10-28-19(7-1)22-13-38-25(34-22)31-16-37(17-32-26-35-23(14-39-26)20-8-2-5-11-29-20)18-33-27-36-24(15-40-27)21-9-3-6-12-30-21;;;/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36);;2*1H2/q;+2;;.

What are the key properties of manganese(2+);N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine;dihydrate?

manganese(2+);N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine;dihydrate has a molecular weight of 675.73 g/mol, XLogP of 4.40, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for manganese(2+);N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine;dihydrate is sourced from PubChem (CID 169285975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).