4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol

C27H30N4O9 — CID 164680242

IUPAC4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol
SMILESOc1ccc(/C=N/CCN(CC/N=C/c2ccc(O)c(O)c2O)CC/N=C/c2ccc(O)c(O)c2O)c(O)c1O
InChIInChI=1S/C27H30N4O9/c32-19-4-1-16(22(35)25(19)38)13-28-7-10-31(11-8-29-14-17-2-5-20(33)26(39)23(17)36)12-9-30-15-18-3-6-21(34)27(40)24(18)37/h1-6,13-15,32-40H,7-12H2/b28-13+,29-14+,30-15+
InChIKeyJSWAGUYWTGVFPF-BSCMWVMDSA-N
MW554.56 g/mol
LogP2.00
Rot. Bonds12

About 4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol

4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol (PubChem CID 164680242) has the molecular formula C27H30N4O9 and a molecular weight of 554.56 g/mol. Its IUPAC name is 4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol
PubChem CID164680242
Molecular FormulaC27H30N4O9
Molecular Weight554.56 g/mol
Exact Mass554.20
IUPAC Name4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol
SMILESOc1ccc(/C=N/CCN(CC/N=C/c2ccc(O)c(O)c2O)CC/N=C/c2ccc(O)c(O)c2O)c(O)c1O
InChIInChI=1S/C27H30N4O9/c32-19-4-1-16(22(35)25(19)38)13-28-7-10-31(11-8-29-14-17-2-5-20(33)26(39)23(17)36)12-9-30-15-18-3-6-21(34)27(40)24(18)37/h1-6,13-15,32-40H,7-12H2/b28-13+,29-14+,30-15+
InChIKeyJSWAGUYWTGVFPF-BSCMWVMDSA-N
XLogP2.00
TPSA222.39 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 52.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol with MolForge

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Related Compounds

(4E)-4-[(2-benzhydrylidenehydrazinyl)methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135521596
(1E,1’E)-O,O’-(Ethane-1,2-diyl)bis[2,4,5-trihydroxybenzaldehyde oxime] (5)
CID 136661637
(4E)-4-[(2-diphenylphosphinothioylhydrazinyl)methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135501965
4-((2-(2,4-Dihydroxybenzylideneamino)ethylimino)methyl)benzene-1,3-diol
CID 300140
bis(2,3,4-trihydroxybenzaldoxyimato)copper(II)
CID 135497099
4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol
CID 135964575
4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol
CID 135964576
4-[(Z)-(4-benzyl-4-methyl-piperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol
CID 135964577
4-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2,3-triol
CID 135964578
bis[(Z)-oxido-[(2,3,4-trihydroxyphenyl)methylene]ammonio]copper
CID 135484764
n,n'-Bis(3-hydroxysalicylidene)ethylenediamine
CID 413735
4-[2-[2-[2-[(3,4-Dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol
CID 137288443

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol (CID 164680242) is 4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol is Oc1ccc(/C=N/CCN(CC/N=C/c2ccc(O)c(O)c2O)CC/N=C/c2ccc(O)c(O)c2O)c(O)c1O.
What is the InChIKey of 4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol?
The InChIKey is JSWAGUYWTGVFPF-BSCMWVMDSA-N. The full InChI is InChI=1S/C27H30N4O9/c32-19-4-1-16(22(35)25(19)38)13-28-7-10-31(11-8-29-14-17-2-5-20(33)26(39)23(17)36)12-9-30-15-18-3-6-21(34)27(40)24(18)37/h1-6,13-15,32-40H,7-12H2/b28-13+,29-14+,30-15+.
What are the key properties of 4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol?
4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol has a molecular weight of 554.56 g/mol, XLogP of 2.00, 12 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis[2-[(2,3,4-trihydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 164680242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).