4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid

C17H17ClN8O6S2 — CID 21429693

IUPAC4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid
SMILESCN(C)c1ccc(/N=N/c2cc(Nc3nc(N)nc(Cl)n3)ccc2S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C17H17ClN8O6S2/c1-26(2)12-5-3-10(8-14(12)34(30,31)32)24-25-11-7-9(4-6-13(11)33(27,28)29)20-17-22-15(18)21-16(19)23-17/h3-8H,1-2H3,(H,27,28,29)(H,30,31,32)(H3,19,20,21,22,23)/b25-24+
InChIKeyRGXYTMRZRNBYNI-OCOZRVBESA-N
MW528.96 g/mol
LogP2.83
Rot. Bonds7

About 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid

4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid (PubChem CID 21429693) has the molecular formula C17H17ClN8O6S2 and a molecular weight of 528.96 g/mol. Its IUPAC name is 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid
PubChem CID21429693
Molecular FormulaC17H17ClN8O6S2
Molecular Weight528.96 g/mol
Exact Mass528.04
IUPAC Name4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid
SMILESCN(C)c1ccc(/N=N/c2cc(Nc3nc(N)nc(Cl)n3)ccc2S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C17H17ClN8O6S2/c1-26(2)12-5-3-10(8-14(12)34(30,31)32)24-25-11-7-9(4-6-13(11)33(27,28)29)20-17-22-15(18)21-16(19)23-17/h3-8H,1-2H3,(H,27,28,29)(H,30,31,32)(H3,19,20,21,22,23)/b25-24+
InChIKeyRGXYTMRZRNBYNI-OCOZRVBESA-N
XLogP2.83
TPSA213.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.96
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid (CID 21429693) is 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid is CN(C)c1ccc(/N=N/c2cc(Nc3nc(N)nc(Cl)n3)ccc2S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid?
The InChIKey is RGXYTMRZRNBYNI-OCOZRVBESA-N. The full InChI is InChI=1S/C17H17ClN8O6S2/c1-26(2)12-5-3-10(8-14(12)34(30,31)32)24-25-11-7-9(4-6-13(11)33(27,28)29)20-17-22-15(18)21-16(19)23-17/h3-8H,1-2H3,(H,27,28,29)(H,30,31,32)(H3,19,20,21,22,23)/b25-24+.
What are the key properties of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid?
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid has a molecular weight of 528.96 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[4-(dimethylamino)-3-sulfophenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 21429693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).