3,5-Dichloro-2-[2-[5-cyano-2,6-bis[(3-hydroxypropyl)amino]-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid

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Basic information

CAS: 101044-21-7
Standard SMILES: Cc1c(C#N)c(NCCCO)nc(NCCCO)c1N=Nc1c(Cl)cc(Cl)cc1S(=O)(=O)O
InChIKey: IPBUSLBXPDZYKV-UHFFFAOYSA-N
Molecular formula: C19H22Cl2N6O5S
Average molar mass: 517.4 g/mol
Monoisotopic mass: 516.0749444

Names & identifiers

Preferred name: 3,5-Dichloro-2-[2-[5-cyano-2,6-bis[(3-hydroxypropyl)amino]-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid
IUPAC: 3,5-dichloro-2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid

Names & synonyms

IPBUSLBXPDZYKV-UHFFFAOYSA-NDTXSID001109053101044-21-73,5-Dichloro-2-[2-[5-cyano-2,6-bis[(3-hydroxypropyl)amino]-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acidNS00002442

Database identifiers

CAS: 101044-21-7
PubChem CID: 6328575
DTXSID: DTXSID001109053
EC Number: 600-160-7

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 189 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 11
Rotatable bonds: 11
Heavy atoms: 33
Formal charge: 0
Complexity: 791

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Compound notes

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