1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride

C17H20ClN5O6 — CID 137055372

IUPAC1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride
SMILESCOc1cc(C=N/N=C(\N)NN=Cc2cc(O)c(O)c(OC)c2)cc(O)c1O.Cl
InChIInChI=1S/C17H19N5O6.ClH/c1-27-13-5-9(3-11(23)15(13)25)7-19-21-17(18)22-20-8-10-4-12(24)16(26)14(6-10)28-2;/h3-8,23-26H,1-2H3,(H3,18,21,22);1H
InChIKeyYNYZSTUTOLRTGA-UHFFFAOYSA-N
MW425.83 g/mol
LogP1.22
Rot. Bonds6

About 1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride

1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride (PubChem CID 137055372) has the molecular formula C17H20ClN5O6 and a molecular weight of 425.83 g/mol. Its IUPAC name is 1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride
PubChem CID137055372
Molecular FormulaC17H20ClN5O6
Molecular Weight425.83 g/mol
Exact Mass425.11
IUPAC Name1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride
SMILESCOc1cc(C=N/N=C(\N)NN=Cc2cc(O)c(O)c(OC)c2)cc(O)c1O.Cl
InChIInChI=1S/C17H19N5O6.ClH/c1-27-13-5-9(3-11(23)15(13)25)7-19-21-17(18)22-20-8-10-4-12(24)16(26)14(6-10)28-2;/h3-8,23-26H,1-2H3,(H3,18,21,22);1H
InChIKeyYNYZSTUTOLRTGA-UHFFFAOYSA-N
XLogP1.22
TPSA174.51 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.83
LogP ≤ 51.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine
CID 161283561
1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 172961336
2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]guanidine
CID 2387812
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853
1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 86279917
1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine
CID 54753081
1-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(Z)-(4-methoxyphenyl)methylideneamino]guanidine
CID 119080623
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135646994
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909
N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 135577251
1,2-bis[(Z)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 68813768
1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine
CID 3251278

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride?
The IUPAC name of 1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride (CID 137055372) is 1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride is COc1cc(C=N/N=C(\N)NN=Cc2cc(O)c(O)c(OC)c2)cc(O)c1O.Cl.
What is the InChIKey of 1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride?
The InChIKey is YNYZSTUTOLRTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O6.ClH/c1-27-13-5-9(3-11(23)15(13)25)7-19-21-17(18)22-20-8-10-4-12(24)16(26)14(6-10)28-2;/h3-8,23-26H,1-2H3,(H3,18,21,22);1H.
What are the key properties of 1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride?
1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride has a molecular weight of 425.83 g/mol, XLogP of 1.22, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 137055372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).