5-[[4-[(3-Amino-3-oxopropyl)-(2-hydroxyethyl)amino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[(3-amino-3-oxopropyl)-(2-hydroxyethyl)amino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Basic information
- CAS
66085-71-0- Standard SMILES
NC(=O)CCN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(N(CCO)CCC(N)=O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1- InChIKey
FYHAKIYWVTVEOS-UHFFFAOYSA-N- Molecular formula
- C42H46N14O10S2
- Average molar mass
- 971 g/mol
- Monoisotopic mass
- 970.29627607
Overview
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Names & identifiers
- Preferred name
- 5-[[4-[(3-Amino-3-oxopropyl)-(2-hydroxyethyl)amino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[(3-amino-3-oxopropyl)-(2-hydroxyethyl)amino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
- IUPAC
- 5-[[4-[(3-amino-3-oxopropyl)-(2-hydroxyethyl)amino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[(3-amino-3-oxopropyl)-(2-hydroxyethyl)amino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Names & synonyms
66085-71-0DTXSID20703925-({4-[(3-Amino-3-oxopropyl)(2-hydroxyethyl)amino]-6-anilino-1,3,5-triazin-2-yl}amino)-2-{2-[4-({4-[(3-amino-3-oxopropyl)(2-hydroxyethyl)amino]-6-anilino-1,3,5-triazin-2-yl}amino)-2-sulfophenyl]ethen-1-yl}benzene-1-sulfonic acid
Database identifiers
- CAS
66085-71-0- PubChem CID
- 105262
- DTXSID
DTXSID2070392- EC Number
- 266-132-8
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 384 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 24
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 1,690
Related reactions
0 records
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Compound notes
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