Basic information
- CAS
34391-94-1- Standard SMILES
COc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OC)nc(N(CCO)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N(CCO)CCO)n1- InChIKey
NXVLPCPHELYQAF-ONEGZZNKSA-N- Molecular formula
- C30H38N10O12S2
- Average molar mass
- 794.8 g/mol
- Monoisotopic mass
- 794.21120903
Names & identifiers
- Preferred name
- 4,4'-Bis(4-(dietanolamino)-6-methoxy-5-triazin-2-ylamino)-2,2'-stilbenedisulfonic acid
- IUPAC
- 5-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Names & synonyms
34391-94-1Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-(bis(2-hydroxyethyl)amino)-6-methoxy-1,3,5-triazin-2-yl)amino)-4,4'-Bis(4-(dietanolamino)-6-methoxy-5-triazin-2-ylamino)-2,2'-stilbenedisulfonic acidRefChem:284556SCHEMBL17121940
Database identifiers
- CAS
34391-94-1- PubChem CID
- 5477294
- Nikkaji
- J305.063G
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 333 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 20
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,250
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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