1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride

C15H16ClN5O4 — CID 172961336

IUPAC1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
SMILESCl.NC(=N/N=C/c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C15H15N5O4.ClH/c16-15(19-17-7-9-1-3-11(21)13(23)5-9)20-18-8-10-2-4-12(22)14(24)6-10;/h1-8,21-24H,(H3,16,19,20);1H/b17-7+,18-8+;
InChIKeyDVBCZFNXDVWXEQ-YNZVUPBFSA-N
MW365.78 g/mol
LogP1.20
Rot. Bonds4

About 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride

1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride (PubChem CID 172961336) has the molecular formula C15H16ClN5O4 and a molecular weight of 365.78 g/mol. Its IUPAC name is 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
PubChem CID172961336
Molecular FormulaC15H16ClN5O4
Molecular Weight365.78 g/mol
Exact Mass365.09
IUPAC Name1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
SMILESCl.NC(=N/N=C/c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C15H15N5O4.ClH/c16-15(19-17-7-9-1-3-11(21)13(23)5-9)20-18-8-10-2-4-12(22)14(24)6-10;/h1-8,21-24H,(H3,16,19,20);1H/b17-7+,18-8+;
InChIKeyDVBCZFNXDVWXEQ-YNZVUPBFSA-N
XLogP1.20
TPSA156.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.78
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

2-amino-1-[(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 162326957
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine
CID 166950262
1,2-bis[(4-hydroxy-3-nitrophenyl)methylideneamino]guanidine
CID 137255813
1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 172915818
1,2-bis[(Z)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 68813768
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
1,2-bis[(Z)-(4-bromophenyl)methylideneamino]guanidine
CID 6778167
1-[(4-methylphenyl)methylideneamino]-2-[(E)-(4-methylphenyl)methylideneamino]guanidine
CID 11963576
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125
1,2-bis[(4-fluorophenyl)methylideneamino]guanidine
CID 2222853
1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 137055372
1,2-bis[(E)-benzylideneamino]guanidine
CID 98427762

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride?
The IUPAC name of 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride (CID 172961336) is 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride is Cl.NC(=N/N=C/c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride?
The InChIKey is DVBCZFNXDVWXEQ-YNZVUPBFSA-N. The full InChI is InChI=1S/C15H15N5O4.ClH/c16-15(19-17-7-9-1-3-11(21)13(23)5-9)20-18-8-10-2-4-12(22)14(24)6-10;/h1-8,21-24H,(H3,16,19,20);1H/b17-7+,18-8+;.
What are the key properties of 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride?
1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride has a molecular weight of 365.78 g/mol, XLogP of 1.20, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 172961336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).