4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+)

C32H44FeN6O4+3 — CID 135952370

IUPAC4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+)
SMILESCN1CCC(N(C)C(=O)c2ccc(O)c(/C=N/CC/N=C/c3cc(C(=O)N(C)C4CCN(C)CC4)ccc3O)c2)CC1.[Fe+3]
InChIInChI=1S/C32H44N6O4.Fe/c1-35-15-9-27(10-16-35)37(3)31(41)23-5-7-29(39)25(19-23)21-33-13-14-34-22-26-20-24(6-8-30(26)40)32(42)38(4)28-11-17-36(2)18-12-28;/h5-8,19-22,27-28,39-40H,9-18H2,1-4H3;/q;+3/b33-21+,34-22+;
InChIKeyGGYBKWOPODHUBK-KECHZXEWSA-N
MW632.59 g/mol
LogP2.97
Rot. Bonds9

About 4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+)

4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+) (PubChem CID 135952370) has the molecular formula C32H44FeN6O4+3 and a molecular weight of 632.59 g/mol. Its IUPAC name is 4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+).

Molecular Properties

Compound Name4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+)
PubChem CID135952370
Molecular FormulaC32H44FeN6O4+3
Molecular Weight632.59 g/mol
Exact Mass632.28
IUPAC Name4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+)
SMILESCN1CCC(N(C)C(=O)c2ccc(O)c(/C=N/CC/N=C/c3cc(C(=O)N(C)C4CCN(C)CC4)ccc3O)c2)CC1.[Fe+3]
InChIInChI=1S/C32H44N6O4.Fe/c1-35-15-9-27(10-16-35)37(3)31(41)23-5-7-29(39)25(19-23)21-33-13-14-34-22-26-20-24(6-8-30(26)40)32(42)38(4)28-11-17-36(2)18-12-28;/h5-8,19-22,27-28,39-40H,9-18H2,1-4H3;/q;+3/b33-21+,34-22+;
InChIKeyGGYBKWOPODHUBK-KECHZXEWSA-N
XLogP2.97
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.59
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

3,4-dihydroxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 103955316
N-methyl-N-(1-methylpiperidin-4-yl)-2H-benzotriazole-5-carboxamide
CID 110468852
N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 39902838
4-(chloromethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43333302
3-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 24706025
3,4-dihydroxy-N-methyl-N-(oxan-4-yl)benzamide
CID 103957367
2-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 115116082
N-methyl-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide
CID 170788099
3,5-dibromo-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 113349444
4-isocyano-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 123781612
4-bromo-3-hydroxy-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 103873474
3-chloro-N-cycloheptyl-4-hydroxy-N-methylbenzamide
CID 43409239

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+)?
The IUPAC name of 4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+) (CID 135952370) is 4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+).
What is the SMILES notation for 4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+)?
The canonical SMILES for 4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+) is CN1CCC(N(C)C(=O)c2ccc(O)c(/C=N/CC/N=C/c3cc(C(=O)N(C)C4CCN(C)CC4)ccc3O)c2)CC1.[Fe+3].
What is the InChIKey of 4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+)?
The InChIKey is GGYBKWOPODHUBK-KECHZXEWSA-N. The full InChI is InChI=1S/C32H44N6O4.Fe/c1-35-15-9-27(10-16-35)37(3)31(41)23-5-7-29(39)25(19-23)21-33-13-14-34-22-26-20-24(6-8-30(26)40)32(42)38(4)28-11-17-36(2)18-12-28;/h5-8,19-22,27-28,39-40H,9-18H2,1-4H3;/q;+3/b33-21+,34-22+;.
What are the key properties of 4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+)?
4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+) has a molecular weight of 632.59 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-[[2-hydroxy-5-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;iron(3+) is sourced from PubChem (CID 135952370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).