bis((2S)-2-[[5-[5-[[2-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride

C99H108Cl4Fe2N12O12 — CID 53491364

About bis((2S)-2-[[5-[5-[[2-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride

bis((2S)-2-[[5-[5-[[2-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride (PubChem CID 53491364) has the molecular formula C99H108Cl4Fe2N12O12 and a molecular weight of 1911.53 g/mol. Its IUPAC name is bis((2S)-2-[[5-[5-[[2-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride.

Molecular Properties

• Compound Name: bis((2S)-2-[[5-[5-[[2-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride
• PubChem CID: 53491364
• Molecular Formula: C99H108Cl4Fe2N12O12
• Molecular Weight: 1911.53 g/mol
• Exact Mass: 1908.57
• IUPAC Name: bis((2S)-2-[[5-[5-[[2-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride
• SMILES: OC[C@@H](/N=C/c1ccc(OCCCCCOc2ccc(/C=N/[C@H](CO)c3ccccc3)nc2)cn1)c1ccccc1.OC[C@@H](/N=C/c1ccc(OCCCCCOc2ccnc(/C=N/[C@H](CO)c3ccccc3)c2)cn1)c1ccccc1.OC[C@@H](/N=C/c1ccc(OCCCCCOc2ccnc(/C=N/[C@H](CO)c3ccccc3)c2)cn1)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2]
• InChI: InChI=1S/3C33H36N4O4.4ClH.2Fe/c38-24-32(26-10-4-1-5-11-26)36-20-28-14-16-30(22-34-28)40-18-8-3-9-19-41-31-17-15-29(35-23-31)21-37-33(25-39)27-12-6-2-7-13-27;2*38-24-32(26-10-4-1-5-11-26)36-21-28-14-15-31(23-35-28)41-19-9-3-8-18-40-30-16-17-34-29(20-30)22-37-33(25-39)27-12-6-2-7-13-27;;;;;;/h3*1-2,4-7,10-17,20-23,32-33,38-39H,3,8-9,18-19,24-25H2;4*1H;;/q;;;;;;;2*+2/p-4/b36-20+,37-21+;2*36-21+,37-22+;;;;;;/t3*32-,33-;;;;;;/m111....../s1
• InChIKey: MKGJMBIGQVZMKK-PJUWURNWSA-J
• XLogP: 4.24
• TPSA: 328.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 48
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1911.53
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-[[5-[5-[[2-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride?

The IUPAC name of bis((2S)-2-[[5-[5-[[2-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride (CID 53491364) is bis((2S)-2-[[5-[5-[[2-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride.

What is the SMILES notation for bis((2S)-2-[[5-[5-[[2-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride?

The canonical SMILES for bis((2S)-2-[[5-[5-[[2-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride is OC[C@@H](/N=C/c1ccc(OCCCCCOc2ccc(/C=N/[C@H](CO)c3ccccc3)nc2)cn1)c1ccccc1.OC[C@@H](/N=C/c1ccc(OCCCCCOc2ccnc(/C=N/[C@H](CO)c3ccccc3)c2)cn1)c1ccccc1.OC[C@@H](/N=C/c1ccc(OCCCCCOc2ccnc(/C=N/[C@H](CO)c3ccccc3)c2)cn1)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2].

What is the InChIKey of bis((2S)-2-[[5-[5-[[2-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride?

The InChIKey is MKGJMBIGQVZMKK-PJUWURNWSA-J. The full InChI is InChI=1S/3C33H36N4O4.4ClH.2Fe/c38-24-32(26-10-4-1-5-11-26)36-20-28-14-16-30(22-34-28)40-18-8-3-9-19-41-31-17-15-29(35-23-31)21-37-33(25-39)27-12-6-2-7-13-27;2*38-24-32(26-10-4-1-5-11-26)36-21-28-14-15-31(23-35-28)41-19-9-3-8-18-40-30-16-17-34-29(20-30)22-37-33(25-39)27-12-6-2-7-13-27;;;;;;/h3*1-2,4-7,10-17,20-23,32-33,38-39H,3,8-9,18-19,24-25H2;4*1H;;/q;;;;;;;2*+2/p-4/b36-20+,37-21+;2*36-21+,37-22+;;;;;;/t3*32-,33-;;;;;;/m111....../s1.

What are the key properties of bis((2S)-2-[[5-[5-[[2-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride?

bis((2S)-2-[[5-[5-[[2-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride has a molecular weight of 1911.53 g/mol, XLogP of 4.24, 48 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S)-2-[[5-[5-[[2-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2S)-2-[[5-[5-[[6-[[(1S)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride is sourced from PubChem (CID 53491364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).