bis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate

C36H48Cl6Fe2N20O24Rb2 — CID 139151852

IUPACbis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate
SMILESC(=N/CCN(CC/N=C/c1ncc[nH]1)CC/N=C/c1ncc[nH]1)\c1ncc[nH]1.C(=N/CCN(CC/N=C/c1ncc[nH]1)CC/N=C/c1ncc[nH]1)\c1ncc[nH]1.[Fe+2].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Rb+].[Rb+]
InChIInChI=1S/2C18H24N10.6ClHO4.2Fe.2Rb/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;6*2-1(3,4)5;;;;/h2*1-6,13-15H,7-12H2,(H,22,23)(H,24,25)(H,26,27);6*(H,2,3,4,5);;;;/q;;;;;;;;2*+2;2*+1/p-6/b2*19-13+,20-14+,21-15+;;;;;;;;;;
InChIKeyYCUYMNGQVGWWKZ-QPNMZMARSA-H
MW1640.24 g/mol
LogP-32.90
Rot. Bonds24

About bis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate

bis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate (PubChem CID 139151852) has the molecular formula C36H48Cl6Fe2N20O24Rb2 and a molecular weight of 1640.24 g/mol. Its IUPAC name is bis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate.

Molecular Properties

Compound Namebis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate
PubChem CID139151852
Molecular FormulaC36H48Cl6Fe2N20O24Rb2
Molecular Weight1640.24 g/mol
Exact Mass1635.82
IUPAC Namebis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate
SMILESC(=N/CCN(CC/N=C/c1ncc[nH]1)CC/N=C/c1ncc[nH]1)\c1ncc[nH]1.C(=N/CCN(CC/N=C/c1ncc[nH]1)CC/N=C/c1ncc[nH]1)\c1ncc[nH]1.[Fe+2].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Rb+].[Rb+]
InChIInChI=1S/2C18H24N10.6ClHO4.2Fe.2Rb/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;6*2-1(3,4)5;;;;/h2*1-6,13-15H,7-12H2,(H,22,23)(H,24,25)(H,26,27);6*(H,2,3,4,5);;;;/q;;;;;;;;2*+2;2*+1/p-6/b2*19-13+,20-14+,21-15+;;;;;;;;;;
InChIKeyYCUYMNGQVGWWKZ-QPNMZMARSA-H
XLogP-32.90
TPSA806.16 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds24
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001640.24
LogP ≤ 5-32.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

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-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate?
The IUPAC name of bis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate (CID 139151852) is bis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate.
What is the SMILES notation for bis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate?
The canonical SMILES for bis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate is C(=N/CCN(CC/N=C/c1ncc[nH]1)CC/N=C/c1ncc[nH]1)\c1ncc[nH]1.C(=N/CCN(CC/N=C/c1ncc[nH]1)CC/N=C/c1ncc[nH]1)\c1ncc[nH]1.[Fe+2].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Rb+].[Rb+].
What is the InChIKey of bis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate?
The InChIKey is YCUYMNGQVGWWKZ-QPNMZMARSA-H. The full InChI is InChI=1S/2C18H24N10.6ClHO4.2Fe.2Rb/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;6*2-1(3,4)5;;;;/h2*1-6,13-15H,7-12H2,(H,22,23)(H,24,25)(H,26,27);6*(H,2,3,4,5);;;;/q;;;;;;;;2*+2;2*+1/p-6/b2*19-13+,20-14+,21-15+;;;;;;;;;;.
What are the key properties of bis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate?
bis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate has a molecular weight of 1640.24 g/mol, XLogP of -32.90, 24 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine);bis(iron(2+));bis(rubidium(1+));hexaperchlorate is sourced from PubChem (CID 139151852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).