8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C18H17N3O6S2 — CID 15404373

IUPAC8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCc1cc(C)c(/N=N/c2ccc(N)c3cc(S(=O)(=O)O)ccc23)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H17N3O6S2/c1-10-7-11(2)18(17(8-10)29(25,26)27)21-20-16-6-5-15(19)14-9-12(28(22,23)24)3-4-13(14)16/h3-9H,19H2,1-2H3,(H,22,23,24)(H,25,26,27)/b21-20+
InChIKeyXODGPXLPWLFEGU-QZQOTICOSA-N
MW435.48 g/mol
LogP3.95
Rot. Bonds4

About 8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 15404373) has the molecular formula C18H17N3O6S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is 8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID15404373
Molecular FormulaC18H17N3O6S2
Molecular Weight435.48 g/mol
Exact Mass435.06
IUPAC Name8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCc1cc(C)c(/N=N/c2ccc(N)c3cc(S(=O)(=O)O)ccc23)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H17N3O6S2/c1-10-7-11(2)18(17(8-10)29(25,26)27)21-20-16-6-5-15(19)14-9-12(28(22,23)24)3-4-13(14)16/h3-9H,19H2,1-2H3,(H,22,23,24)(H,25,26,27)/b21-20+
InChIKeyXODGPXLPWLFEGU-QZQOTICOSA-N
XLogP3.95
TPSA159.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 15404373) is 8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is Cc1cc(C)c(/N=N/c2ccc(N)c3cc(S(=O)(=O)O)ccc23)c(S(=O)(=O)O)c1.
What is the InChIKey of 8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is XODGPXLPWLFEGU-QZQOTICOSA-N. The full InChI is InChI=1S/C18H17N3O6S2/c1-10-7-11(2)18(17(8-10)29(25,26)27)21-20-16-6-5-15(19)14-9-12(28(22,23)24)3-4-13(14)16/h3-9H,19H2,1-2H3,(H,22,23,24)(H,25,26,27)/b21-20+.
What are the key properties of 8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 435.48 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-5-[(2,4-dimethyl-6-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 15404373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).