[6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide

C27H33Br2FeN7O3 — CID 139164096

IUPAC[6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide
SMILESOCc1cccc(/C=N\CCN(CC/N=C\c2cccc(CO)n2)CC/N=C/c2cccc(CO)n2)n1.[Br-].[Br-].[Fe+2]
InChIInChI=1S/C27H33N7O3.2BrH.Fe/c35-19-25-7-1-4-22(31-25)16-28-10-13-34(14-11-29-17-23-5-2-8-26(20-36)32-23)15-12-30-18-24-6-3-9-27(21-37)33-24;;;/h1-9,16-18,35-37H,10-15,19-21H2;2*1H;/q;;;+2/p-2/b28-16-,29-17-,30-18+;;;
InChIKeyUMKKSEUTBQNQQX-FDMSRNNBSA-L
MW719.26 g/mol
LogP-4.69
Rot. Bonds15

About [6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide

[6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide (PubChem CID 139164096) has the molecular formula C27H33Br2FeN7O3 and a molecular weight of 719.26 g/mol. Its IUPAC name is [6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide.

Molecular Properties

Compound Name[6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide
PubChem CID139164096
Molecular FormulaC27H33Br2FeN7O3
Molecular Weight719.26 g/mol
Exact Mass717.04
IUPAC Name[6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide
SMILESOCc1cccc(/C=N\CCN(CC/N=C\c2cccc(CO)n2)CC/N=C/c2cccc(CO)n2)n1.[Br-].[Br-].[Fe+2]
InChIInChI=1S/C27H33N7O3.2BrH.Fe/c35-19-25-7-1-4-22(31-25)16-28-10-13-34(14-11-29-17-23-5-2-8-26(20-36)32-23)15-12-30-18-24-6-3-9-27(21-37)33-24;;;/h1-9,16-18,35-37H,10-15,19-21H2;2*1H;/q;;;+2/p-2/b28-16-,29-17-,30-18+;;;
InChIKeyUMKKSEUTBQNQQX-FDMSRNNBSA-L
XLogP-4.69
TPSA139.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.26
LogP ≤ 5-4.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[6-[3-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]propyliminomethyl]-2-pyridinyl]methanol
CID 102215916
N'-(2-aminoethyl)-N'-[2-[(6-methyl-2-pyridinyl)methylideneamino]ethyl]ethane-1,2-diamine
CID 135011140
cadmium(2+);2-(pyridin-2-ylmethylideneamino)-N,N-bis[2-(pyridin-2-ylmethylideneamino)ethyl]ethanamine;diperchlorate
CID 139071417
N-(pyridin-2-ylmethyl)-2-(pyridin-2-ylmethylideneamino)-N-[2-(pyridin-2-ylmethylideneamino)ethyl]ethanamine
CID 102034985
2-[(6-methyl-2-pyridinyl)methylideneamino]ethanol
CID 102086230
N',N'-bis[2-(pyridin-2-ylmethylideneamino)ethyl]ethane-1,2-diamine
CID 135011278
2,6-bis(bromomethyl)pyridine;[6-(hydroxymethyl)-2-pyridinyl]methanol
CID 158197144
ethane;(6-methyl-2-pyridinyl)methanol
CID 123372592
N-tetradecyl-1-[6-(tetradecyliminomethyl)-2-pyridinyl]methanimine
CID 122366565
cobalt(2+);bis((NE,3Z)-N-[[6-(hydroxymethyl)-2-pyridinyl]methylidene]pyridine-3-carbohydrazonate)
CID 139144201
(E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one
CID 59555422
1-quinolin-2-yl-N-[2-(quinolin-2-ylmethylideneamino)ethyl]methanimine
CID 68976214

Frequently Asked Questions

What is the IUPAC name of [6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide?
The IUPAC name of [6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide (CID 139164096) is [6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide.
What is the SMILES notation for [6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide?
The canonical SMILES for [6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide is OCc1cccc(/C=N\CCN(CC/N=C\c2cccc(CO)n2)CC/N=C/c2cccc(CO)n2)n1.[Br-].[Br-].[Fe+2].
What is the InChIKey of [6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide?
The InChIKey is UMKKSEUTBQNQQX-FDMSRNNBSA-L. The full InChI is InChI=1S/C27H33N7O3.2BrH.Fe/c35-19-25-7-1-4-22(31-25)16-28-10-13-34(14-11-29-17-23-5-2-8-26(20-36)32-23)15-12-30-18-24-6-3-9-27(21-37)33-24;;;/h1-9,16-18,35-37H,10-15,19-21H2;2*1H;/q;;;+2/p-2/b28-16-,29-17-,30-18+;;;.
What are the key properties of [6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide?
[6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide has a molecular weight of 719.26 g/mol, XLogP of -4.69, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[bis[2-[[6-(hydroxymethyl)-2-pyridinyl]methylideneamino]ethyl]amino]ethyliminomethyl]-2-pyridinyl]methanol;iron(2+);dibromide is sourced from PubChem (CID 139164096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).