bis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate

C36H60Fe2N20O9 — CID 139130167

IUPACbis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate
SMILESC(=N/CCN(CC/N=C/c1ncc[n-]1)CC/N=C/c1ncc[n-]1)\c1ncc[n-]1.C(=N/CCN(CC/N=C/c1ncc[n-]1)CC/N=C/c1ncc[n-]1)\c1ncc[n-]1.O.O.O.O.O.O.O.O.O.[Fe+3].[Fe+3]
InChIInChI=1S/2C18H21N10.2Fe.9H2O/c2*1-2-23-16(22-1)13-19-7-10-28(11-8-20-14-17-24-3-4-25-17)12-9-21-15-18-26-5-6-27-18;;;;;;;;;;;/h2*1-6,13-15H,7-12H2;;;9*1H2/q2*-3;2*+3;;;;;;;;;/b2*19-13+,20-14+,21-15+;;;;;;;;;;;
InChIKeyGZVMNPSPNKEFSO-NVIDGUHASA-N
MW1028.70 g/mol
LogP-8.02
Rot. Bonds24

About bis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate

bis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate (PubChem CID 139130167) has the molecular formula C36H60Fe2N20O9 and a molecular weight of 1028.70 g/mol. Its IUPAC name is bis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate.

Molecular Properties

Compound Namebis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate
PubChem CID139130167
Molecular FormulaC36H60Fe2N20O9
Molecular Weight1028.70 g/mol
Exact Mass1028.36
IUPAC Namebis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate
SMILESC(=N/CCN(CC/N=C/c1ncc[n-]1)CC/N=C/c1ncc[n-]1)\c1ncc[n-]1.C(=N/CCN(CC/N=C/c1ncc[n-]1)CC/N=C/c1ncc[n-]1)\c1ncc[n-]1.O.O.O.O.O.O.O.O.O.[Fe+3].[Fe+3]
InChIInChI=1S/2C18H21N10.2Fe.9H2O/c2*1-2-23-16(22-1)13-19-7-10-28(11-8-20-14-17-24-3-4-25-17)12-9-21-15-18-26-5-6-27-18;;;;;;;;;;;/h2*1-6,13-15H,7-12H2;;;9*1H2/q2*-3;2*+3;;;;;;;;;/b2*19-13+,20-14+,21-15+;;;;;;;;;;;
InChIKeyGZVMNPSPNKEFSO-NVIDGUHASA-N
XLogP-8.02
TPSA526.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.70
LogP ≤ 5-8.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate?
The IUPAC name of bis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate (CID 139130167) is bis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate.
What is the SMILES notation for bis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate?
The canonical SMILES for bis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate is C(=N/CCN(CC/N=C/c1ncc[n-]1)CC/N=C/c1ncc[n-]1)\c1ncc[n-]1.C(=N/CCN(CC/N=C/c1ncc[n-]1)CC/N=C/c1ncc[n-]1)\c1ncc[n-]1.O.O.O.O.O.O.O.O.O.[Fe+3].[Fe+3].
What is the InChIKey of bis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate?
The InChIKey is GZVMNPSPNKEFSO-NVIDGUHASA-N. The full InChI is InChI=1S/2C18H21N10.2Fe.9H2O/c2*1-2-23-16(22-1)13-19-7-10-28(11-8-20-14-17-24-3-4-25-17)12-9-21-15-18-26-5-6-27-18;;;;;;;;;;;/h2*1-6,13-15H,7-12H2;;;9*1H2/q2*-3;2*+3;;;;;;;;;/b2*19-13+,20-14+,21-15+;;;;;;;;;;;.
What are the key properties of bis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate?
bis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate has a molecular weight of 1028.70 g/mol, XLogP of -8.02, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(imidazol-3-id-2-ylmethylideneamino)-N,N-bis[2-(imidazol-3-id-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(3+));nonahydrate is sourced from PubChem (CID 139130167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).