Methylene blue cation

HCID 4139CAS 7060-82-4
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基本情報

標準SMILES
CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
InChIKey
RBTBFTRPCNLSDE-UHFFFAOYSA-N
分子式
C16H18N3S+
平均分子量
284.4 g/mol
単同位体質量
284.121595

概要

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.

名称と識別子

優先名称
Methylene blue cation
IUPAC
[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium

名称と別名

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]-dimethylazanium
名称をさらに表示
N-[7-(dimethylamino)-3H-phenothiazin-3-ylidene]-N-methylmethanaminiumCHEMBL405110NSC3089NSC215213NCGC00167496-01NCGC00167496-03methylene-blueMethylthionine HCl

データベース識別子

CAS
7060-82-4
PubChem CID
4139
DTXSID
DTXSID3047009
ChEMBL
CHEMBL191083
ChEBI
CHEBI:43830
UNII
ZMZ79891ZH
Nikkaji
J231.678A、J238.110I

物性

構造計算による物性

XLogP
2.2
極性表面積
43.9 Ų
水素結合供与体数
0
水素結合受容体数
3
回転可能結合数
1
重原子数
20

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15
Collision Cross Section164.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID0023296]

化学と産業

薬理情報

FDA Pharmacological Classification · 5 件

ZMZ79891ZH

METHYLENE BLUE CATION

Established Pharmacologic Class [EPC] - Oxidation-Reduction Agent

Mechanisms of Action [MoA] - Oxidation-Reduction Activity

Methylene blue cation is an Oxidation-Reduction Agent. The mechanism of action of methylene blue cation is as an Oxidation-Reduction Activity.

関連反応

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