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3-[2-[8-Amino-7-[2-[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-1,5-naphthalenedisulfonic acid

HCID 165366239
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Basic information

CAS
1174181-14-6
Standard SMILES
Nc1c(N=Nc2cc(Nc3nc(Cl)nc(Cl)n3)ccc2S(=O)(=O)O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(O)c12
InChIKey
CKFVHPCJFQQERE-UHFFFAOYSA-N
Molecular formula
C29H19Cl2N9O16S5
Average molar mass
980.8 g/mol
Monoisotopic mass
978.8930368

Names & identifiers

Preferred name
3-[2-[8-Amino-7-[2-[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-1,5-naphthalenedisulfonic acid
IUPAC
4-amino-3-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-6-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

Names & synonyms

DTXSID3010994191174181-14-63-[2-[8-Amino-7-[2-[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-1,5-naphthalenedisulfonic acid

Database identifiers

CAS
1174181-14-6
PubChem CID
165366239
DTXSID
DTXSID301099419

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
460 Ų
Hydrogen bond donors
8
Hydrogen bond acceptors
25
Rotatable bonds
11
Heavy atoms
61
Formal charge
0
Complexity
2,210

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Compound notes

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