1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine

C25H26N6O6 — CID 135699356

IUPAC1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine
SMILESCOc1ccc(O)c(/C=N\N=C(N/N=C\c2cc(OC)ccc2O)N/N=C\c2cc(OC)ccc2O)c1
InChIInChI=1S/C25H26N6O6/c1-35-19-4-7-22(32)16(10-19)13-26-29-25(30-27-14-17-11-20(36-2)5-8-23(17)33)31-28-15-18-12-21(37-3)6-9-24(18)34/h4-15,32-34H,1-3H3,(H2,29,30,31)/b26-13-,27-14-,28-15-
InChIKeyNEWALAHUBXETOF-BBROENKCSA-N
MW506.52 g/mol
LogP2.77
Rot. Bonds9

About 1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine

1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine (PubChem CID 135699356) has the molecular formula C25H26N6O6 and a molecular weight of 506.52 g/mol. Its IUPAC name is 1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine
PubChem CID135699356
Molecular FormulaC25H26N6O6
Molecular Weight506.52 g/mol
Exact Mass506.19
IUPAC Name1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine
SMILESCOc1ccc(O)c(/C=N\N=C(N/N=C\c2cc(OC)ccc2O)N/N=C\c2cc(OC)ccc2O)c1
InChIInChI=1S/C25H26N6O6/c1-35-19-4-7-22(32)16(10-19)13-26-29-25(30-27-14-17-11-20(36-2)5-8-23(17)33)31-28-15-18-12-21(37-3)6-9-24(18)34/h4-15,32-34H,1-3H3,(H2,29,30,31)/b26-13-,27-14-,28-15-
InChIKeyNEWALAHUBXETOF-BBROENKCSA-N
XLogP2.77
TPSA161.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 155905758
1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 166685113
bis(copper(1+));bis(N'-ethyl-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate)
CID 135484932
5-fluoro-2-hydroxy-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135959958
4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate
CID 139084206
1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 5237281
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate
CID 139085490
2-[(E)-[(4-bromophenyl)hydrazinylidene]methyl]-4-methoxyphenol
CID 135606976
N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 136863964
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-[2-[(2E)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzamide
CID 135867567
N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 136663019
N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]hexadecanamide
CID 136806672

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine (CID 135699356) is 1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine is COc1ccc(O)c(/C=N\N=C(N/N=C\c2cc(OC)ccc2O)N/N=C\c2cc(OC)ccc2O)c1.
What is the InChIKey of 1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine?
The InChIKey is NEWALAHUBXETOF-BBROENKCSA-N. The full InChI is InChI=1S/C25H26N6O6/c1-35-19-4-7-22(32)16(10-19)13-26-29-25(30-27-14-17-11-20(36-2)5-8-23(17)33)31-28-15-18-12-21(37-3)6-9-24(18)34/h4-15,32-34H,1-3H3,(H2,29,30,31)/b26-13-,27-14-,28-15-.
What are the key properties of 1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine?
1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine has a molecular weight of 506.52 g/mol, XLogP of 2.77, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 135699356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).