(4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride

C6H10Cl2N2O4 — CID 139145526

IUPAC(4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]c1c(O)c(O)c([NH3+])c(O)c1O
InChIInChI=1S/C6H8N2O4.2ClH/c7-1-3(9)5(11)2(8)6(12)4(1)10;;/h9-12H,7-8H2;2*1H
InChIKeyMPDBXNKOOJGDNJ-UHFFFAOYSA-N
MW245.06 g/mol
LogP-7.74
Rot. Bonds

About (4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride

(4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride (PubChem CID 139145526) has the molecular formula C6H10Cl2N2O4 and a molecular weight of 245.06 g/mol. Its IUPAC name is (4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride.

Molecular Properties

Compound Name(4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride
PubChem CID139145526
Molecular FormulaC6H10Cl2N2O4
Molecular Weight245.06 g/mol
Exact Mass244.00
IUPAC Name(4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]c1c(O)c(O)c([NH3+])c(O)c1O
InChIInChI=1S/C6H8N2O4.2ClH/c7-1-3(9)5(11)2(8)6(12)4(1)10;;/h9-12H,7-8H2;2*1H
InChIKeyMPDBXNKOOJGDNJ-UHFFFAOYSA-N
XLogP-7.74
TPSA136.20 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.06
LogP ≤ 5-7.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride?
The IUPAC name of (4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride (CID 139145526) is (4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride.
What is the SMILES notation for (4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride?
The canonical SMILES for (4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride is [Cl-].[Cl-].[NH3+]c1c(O)c(O)c([NH3+])c(O)c1O.
What is the InChIKey of (4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride?
The InChIKey is MPDBXNKOOJGDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4.2ClH/c7-1-3(9)5(11)2(8)6(12)4(1)10;;/h9-12H,7-8H2;2*1H.
What are the key properties of (4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride?
(4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride has a molecular weight of 245.06 g/mol, XLogP of -7.74, 0 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azaniumyl-2,3,5,6-tetrahydroxyphenyl)azanium dichloride is sourced from PubChem (CID 139145526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).