1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid

C12H13N3O6S2 — CID 163208614

IUPAC1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid
SMILESNC1(S(=O)(=O)O)C=CC(/N=N/c2ccccc2)=C(S(=O)(=O)O)C1
InChIInChI=1S/C12H13N3O6S2/c13-12(23(19,20)21)7-6-10(11(8-12)22(16,17)18)15-14-9-4-2-1-3-5-9/h1-7H,8,13H2,(H,16,17,18)(H,19,20,21)/b15-14+
InChIKeyZRLPNBXESJRTHK-CCEZHUSRSA-N
MW359.39 g/mol
LogP1.37
Rot. Bonds4

About 1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid

1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid (PubChem CID 163208614) has the molecular formula C12H13N3O6S2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid.

Molecular Properties

Compound Name1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid
PubChem CID163208614
Molecular FormulaC12H13N3O6S2
Molecular Weight359.39 g/mol
Exact Mass359.02
IUPAC Name1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid
SMILESNC1(S(=O)(=O)O)C=CC(/N=N/c2ccccc2)=C(S(=O)(=O)O)C1
InChIInChI=1S/C12H13N3O6S2/c13-12(23(19,20)21)7-6-10(11(8-12)22(16,17)18)15-14-9-4-2-1-3-5-9/h1-7H,8,13H2,(H,16,17,18)(H,19,20,21)/b15-14+
InChIKeyZRLPNBXESJRTHK-CCEZHUSRSA-N
XLogP1.37
TPSA159.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid?
The IUPAC name of 1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid (CID 163208614) is 1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid.
What is the SMILES notation for 1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid?
The canonical SMILES for 1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid is NC1(S(=O)(=O)O)C=CC(/N=N/c2ccccc2)=C(S(=O)(=O)O)C1.
What is the InChIKey of 1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid?
The InChIKey is ZRLPNBXESJRTHK-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H13N3O6S2/c13-12(23(19,20)21)7-6-10(11(8-12)22(16,17)18)15-14-9-4-2-1-3-5-9/h1-7H,8,13H2,(H,16,17,18)(H,19,20,21)/b15-14+.
What are the key properties of 1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid?
1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid has a molecular weight of 359.39 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-phenyldiazenylcyclohexa-3,5-diene-1,3-disulfonic acid is sourced from PubChem (CID 163208614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).