2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol

C20H24N6O6 — CID 136653029

IUPAC2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/CCNCCNCC/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C20H24N6O6/c27-19-3-1-17(25(29)30)11-15(19)13-23-9-7-21-5-6-22-8-10-24-14-16-12-18(26(31)32)2-4-20(16)28/h1-4,11-14,21-22,27-28H,5-10H2/b23-13+,24-14+
InChIKeyHHLOWHTTWUGRLP-RNIAWFEPSA-N
MW444.45 g/mol
LogP1.63
Rot. Bonds13

About 2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol

2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol (PubChem CID 136653029) has the molecular formula C20H24N6O6 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol
PubChem CID136653029
Molecular FormulaC20H24N6O6
Molecular Weight444.45 g/mol
Exact Mass444.18
IUPAC Name2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/CCNCCNCC/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C20H24N6O6/c27-19-3-1-17(25(29)30)11-15(19)13-23-9-7-21-5-6-22-8-10-24-14-16-12-18(26(31)32)2-4-20(16)28/h1-4,11-14,21-22,27-28H,5-10H2/b23-13+,24-14+
InChIKeyHHLOWHTTWUGRLP-RNIAWFEPSA-N
XLogP1.63
TPSA175.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol?
The IUPAC name of 2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol (CID 136653029) is 2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/CCNCCNCC/N=C/c2cc([N+](=O)[O-])ccc2O)c1.
What is the InChIKey of 2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol?
The InChIKey is HHLOWHTTWUGRLP-RNIAWFEPSA-N. The full InChI is InChI=1S/C20H24N6O6/c27-19-3-1-17(25(29)30)11-15(19)13-23-9-7-21-5-6-22-8-10-24-14-16-12-18(26(31)32)2-4-20(16)28/h1-4,11-14,21-22,27-28H,5-10H2/b23-13+,24-14+.
What are the key properties of 2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol?
2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol has a molecular weight of 444.45 g/mol, XLogP of 1.63, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-4-nitrophenol is sourced from PubChem (CID 136653029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).