(2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate

C32H60Fe2N6O6+7 — CID 164850269

About (2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate

(2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate (PubChem CID 164850269) has the molecular formula C32H60Fe2N6O6+7 and a molecular weight of 736.56 g/mol. Its IUPAC name is (2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate.

Molecular Properties

• Compound Name: (2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate
• PubChem CID: 164850269
• Molecular Formula: C32H60Fe2N6O6+7
• Molecular Weight: 736.56 g/mol
• Exact Mass: 736.32
• IUPAC Name: (2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate
• SMILES: C[C@H]([O-])CN1CCN(Cc2ccccc2CN2CCN(C[C@H](C)[O-])CCN(C[C@H](C)[O-])CC2)CCN(C[C@H](C)[O-])CC1.O.O.[Fe+5].[Fe+6]
• InChI: InChI=1S/C32H56N6O4.2Fe.2H2O/c1-27(39)21-33-9-10-34(22-28(2)40)14-18-37(17-13-33)25-31-7-5-6-8-32(31)26-38-19-15-35(23-29(3)41)11-12-36(16-20-38)24-30(4)42;;;;/h5-8,27-30H,9-26H2,1-4H3;;;2*1H2/q-4;+5;+6;;/t27-,28-,29-,30-;;;;/m0..../s1
• InChIKey: SHXYKXMOBLYJCK-DDDISBRYSA-N
• XLogP: -4.13
• TPSA: 174.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.56
LogP ≤ 5	-4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate?

The IUPAC name of (2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate (CID 164850269) is (2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate.

What is the SMILES notation for (2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate?

The canonical SMILES for (2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate is C[C@H]([O-])CN1CCN(Cc2ccccc2CN2CCN(C[C@H](C)[O-])CCN(C[C@H](C)[O-])CC2)CCN(C[C@H](C)[O-])CC1.O.O.[Fe+5].[Fe+6].

What is the InChIKey of (2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate?

The InChIKey is SHXYKXMOBLYJCK-DDDISBRYSA-N. The full InChI is InChI=1S/C32H56N6O4.2Fe.2H2O/c1-27(39)21-33-9-10-34(22-28(2)40)14-18-37(17-13-33)25-31-7-5-6-8-32(31)26-38-19-15-35(23-29(3)41)11-12-36(16-20-38)24-30(4)42;;;;/h5-8,27-30H,9-26H2,1-4H3;;;2*1H2/q-4;+5;+6;;/t27-,28-,29-,30-;;;;/m0..../s1.

What are the key properties of (2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate?

(2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate has a molecular weight of 736.56 g/mol, XLogP of -4.13, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate is sourced from PubChem (CID 164850269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).