3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid

C18H17N3O6S2 — CID 21351279

IUPAC3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESCNc1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(C)c1
InChIInChI=1S/C18H17N3O6S2/c1-11-8-12(19-2)6-7-16(11)21-20-13-9-15-14(18(10-13)29(25,26)27)4-3-5-17(15)28(22,23)24/h3-10,19H,1-2H3,(H,22,23,24)(H,25,26,27)/b21-20+
InChIKeyDRBMYTIADBOKAT-QZQOTICOSA-N
MW435.48 g/mol
LogP4.10
Rot. Bonds5

About 3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 21351279) has the molecular formula C18H17N3O6S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
PubChem CID21351279
Molecular FormulaC18H17N3O6S2
Molecular Weight435.48 g/mol
Exact Mass435.06
IUPAC Name3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESCNc1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(C)c1
InChIInChI=1S/C18H17N3O6S2/c1-11-8-12(19-2)6-7-16(11)21-20-13-9-15-14(18(10-13)29(25,26)27)4-3-5-17(15)28(22,23)24/h3-10,19H,1-2H3,(H,22,23,24)(H,25,26,27)/b21-20+
InChIKeyDRBMYTIADBOKAT-QZQOTICOSA-N
XLogP4.10
TPSA145.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.10
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 3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-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

Related Compounds

3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20677980
3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136647650
7-[(2,4-dimethylphenyl)diazenyl]-5-methylnaphthalene-1-sulfonic acid
CID 123706103
3-[[4-[chloro-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 89402252
3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
CID 91075654
3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 173470870
3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
CID 158495842
3-[[2-acetamido-4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20677974
3-[[4-[[4-chloro-6-[4-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 90368920
3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid
CID 135965486
3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid
CID 135626995
3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid
CID 18343815

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid?
The IUPAC name of 3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 21351279) is 3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid is CNc1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(C)c1.
What is the InChIKey of 3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid?
The InChIKey is DRBMYTIADBOKAT-QZQOTICOSA-N. The full InChI is InChI=1S/C18H17N3O6S2/c1-11-8-12(19-2)6-7-16(11)21-20-13-9-15-14(18(10-13)29(25,26)27)4-3-5-17(15)28(22,23)24/h3-10,19H,1-2H3,(H,22,23,24)(H,25,26,27)/b21-20+.
What are the key properties of 3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid?
3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 435.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 21351279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).