3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid

C22H26N4O6 — CID 136744167

IUPAC3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(/C=N/CCNCCNCC/N=C/c2cccc(C(=O)O)c2O)c1O
InChIInChI=1S/C22H26N4O6/c27-19-15(3-1-5-17(19)21(29)30)13-25-11-9-23-7-8-24-10-12-26-14-16-4-2-6-18(20(16)28)22(31)32/h1-6,13-14,23-24,27-28H,7-12H2,(H,29,30)(H,31,32)/b25-13+,26-14+
InChIKeyKXIUKJOZOLHTEK-BKHCZYBLSA-N
MW442.47 g/mol
LogP1.21
Rot. Bonds13

About 3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid

3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid (PubChem CID 136744167) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid
PubChem CID136744167
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(/C=N/CCNCCNCC/N=C/c2cccc(C(=O)O)c2O)c1O
InChIInChI=1S/C22H26N4O6/c27-19-15(3-1-5-17(19)21(29)30)13-25-11-9-23-7-8-24-10-12-26-14-16-4-2-6-18(20(16)28)22(31)32/h1-6,13-14,23-24,27-28H,7-12H2,(H,29,30)(H,31,32)/b25-13+,26-14+
InChIKeyKXIUKJOZOLHTEK-BKHCZYBLSA-N
XLogP1.21
TPSA163.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[[2-hydroxy-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]ethylamino]ethylamino]ethylamino]ethyliminomethyl]-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenol
CID 135475453
2-hydroxy-3-[2-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]phenyl]methylideneamino]ethyliminomethyl]-N-(4-methoxyphenyl)benzamide
CID 135525172
2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenol
CID 139082337
2-[3-[2-[3-[(2-hydroxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]phenol
CID 5260284
2-[2-[2-[(2-nitrosophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenol
CID 137241052
3-(2-carboxyethenyl)-2-hydroxybenzoic acid
CID 54227521
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
3-(2-hydroxyethyliminomethyl)benzene-1,2-diol
CID 135744038
2-fluoro-6-[2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 5232645
3-[[(Z)-[amino(pentylsulfanyl)methylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid;hydrochloride
CID 172932162
CID 70118129
CID 70118129
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid (CID 136744167) is 3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid is O=C(O)c1cccc(/C=N/CCNCCNCC/N=C/c2cccc(C(=O)O)c2O)c1O.
What is the InChIKey of 3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid?
The InChIKey is KXIUKJOZOLHTEK-BKHCZYBLSA-N. The full InChI is InChI=1S/C22H26N4O6/c27-19-15(3-1-5-17(19)21(29)30)13-25-11-9-23-7-8-24-10-12-26-14-16-4-2-6-18(20(16)28)22(31)32/h1-6,13-14,23-24,27-28H,7-12H2,(H,29,30)(H,31,32)/b25-13+,26-14+.
What are the key properties of 3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid?
3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid has a molecular weight of 442.47 g/mol, XLogP of 1.21, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[(3-carboxy-2-hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 136744167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).