Molecular Identity
Methylene blue cation
[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium
PubChem CID: 4139
3,7-bis(dimethylamino)phenothiazin-5-ium is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7. The chloride salt is the histological dye 'methylene blue'. It is a conjugate acid of a 3,7-bis(dimethylamino)phenothiazine.
2D Structure
Properties
C16H18N3S+
Molecular Formula
284.40
Molecular Weight
g/mol
284.1221
Exact Mass
Da
2.2
XLogP
Drug-like (Lipinski: < 5)
43.9
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
3
H-Bond Acceptors
483
Complexity
SMILES
Canonical SMILES
SMILES: CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2Isomeric SMILES
SMILES: CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2Synonyms(20)
Methylene Blue cationMethylthioninium7060-82-4UNII-ZMZ79891ZHZMZ79891ZHAI3-52463DTXSID3047009Phenothiazin-5-ium, 3,7-bis(dimethylamino)-RefChem:58888DTXCID10270093,7-bis(dimethylamino)phenothiazin-5-ium[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazaniumN-[7-(dimethylamino)-3H-phenothiazin-3-ylidene]-N-methylmethanaminiumCHEMBL405110NSC3089
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Methylene blue cation
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