ethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid

C20H26N8O3S — CID 90889297

IUPACethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid
SMILESCC.CNc1nc(NCS(=O)(=O)O)nc(Nc2ccc(/N=N/c3ccccc3)cc2C)n1
InChIInChI=1S/C18H20N8O3S.C2H6/c1-12-10-14(26-25-13-6-4-3-5-7-13)8-9-15(12)21-18-23-16(19-2)22-17(24-18)20-11-30(27,28)29;1-2/h3-10H,11H2,1-2H3,(H,27,28,29)(H3,19,20,21,22,23,24);1-2H3/b26-25+;
InChIKeyDVQKZMZLMZDIOY-BTKVJIOYSA-N
MW458.55 g/mol
LogP4.66
Rot. Bonds8

About ethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid

ethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid (PubChem CID 90889297) has the molecular formula C20H26N8O3S and a molecular weight of 458.55 g/mol. Its IUPAC name is ethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid.

Molecular Properties

Compound Nameethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid
PubChem CID90889297
Molecular FormulaC20H26N8O3S
Molecular Weight458.55 g/mol
Exact Mass458.18
IUPAC Nameethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid
SMILESCC.CNc1nc(NCS(=O)(=O)O)nc(Nc2ccc(/N=N/c3ccccc3)cc2C)n1
InChIInChI=1S/C18H20N8O3S.C2H6/c1-12-10-14(26-25-13-6-4-3-5-7-13)8-9-15(12)21-18-23-16(19-2)22-17(24-18)20-11-30(27,28)29;1-2/h3-10H,11H2,1-2H3,(H,27,28,29)(H3,19,20,21,22,23,24);1-2H3/b26-25+;
InChIKeyDVQKZMZLMZDIOY-BTKVJIOYSA-N
XLogP4.66
TPSA153.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid?
The IUPAC name of ethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid (CID 90889297) is ethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid.
What is the SMILES notation for ethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid?
The canonical SMILES for ethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid is CC.CNc1nc(NCS(=O)(=O)O)nc(Nc2ccc(/N=N/c3ccccc3)cc2C)n1.
What is the InChIKey of ethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid?
The InChIKey is DVQKZMZLMZDIOY-BTKVJIOYSA-N. The full InChI is InChI=1S/C18H20N8O3S.C2H6/c1-12-10-14(26-25-13-6-4-3-5-7-13)8-9-15(12)21-18-23-16(19-2)22-17(24-18)20-11-30(27,28)29;1-2/h3-10H,11H2,1-2H3,(H,27,28,29)(H3,19,20,21,22,23,24);1-2H3/b26-25+;.
What are the key properties of ethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid?
ethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid has a molecular weight of 458.55 g/mol, XLogP of 4.66, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[[4-(methylamino)-6-(2-methyl-4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]amino]methanesulfonic acid is sourced from PubChem (CID 90889297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).