1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine

C15H15N5O6 — CID 136932708

IUPAC1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine
SMILESN/C(=N\N=C\c1cc(O)c(O)cc1O)N/N=C/c1cc(O)c(O)cc1O
InChIInChI=1S/C15H15N5O6/c16-15(19-17-5-7-1-11(23)13(25)3-9(7)21)20-18-6-8-2-12(24)14(26)4-10(8)22/h1-6,21-26H,(H3,16,19,20)/b17-5+,18-6+
InChIKeyICNZLMPFSCJZKT-QJZPKIEXSA-N
MW361.31 g/mol
LogP0.19
Rot. Bonds4

About 1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine

1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine (PubChem CID 136932708) has the molecular formula C15H15N5O6 and a molecular weight of 361.31 g/mol. Its IUPAC name is 1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine
PubChem CID136932708
Molecular FormulaC15H15N5O6
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC Name1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine
SMILESN/C(=N\N=C\c1cc(O)c(O)cc1O)N/N=C/c1cc(O)c(O)cc1O
InChIInChI=1S/C15H15N5O6/c16-15(19-17-5-7-1-11(23)13(25)3-9(7)21)20-18-6-8-2-12(24)14(26)4-10(8)22/h1-6,21-26H,(H3,16,19,20)/b17-5+,18-6+
InChIKeyICNZLMPFSCJZKT-QJZPKIEXSA-N
XLogP0.19
TPSA196.51 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 50.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine?
The IUPAC name of 1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine (CID 136932708) is 1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine is N/C(=N\N=C\c1cc(O)c(O)cc1O)N/N=C/c1cc(O)c(O)cc1O.
What is the InChIKey of 1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine?
The InChIKey is ICNZLMPFSCJZKT-QJZPKIEXSA-N. The full InChI is InChI=1S/C15H15N5O6/c16-15(19-17-5-7-1-11(23)13(25)3-9(7)21)20-18-6-8-2-12(24)14(26)4-10(8)22/h1-6,21-26H,(H3,16,19,20)/b17-5+,18-6+.
What are the key properties of 1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine?
1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine has a molecular weight of 361.31 g/mol, XLogP of 0.19, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 136932708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).