기본 정보
- CAS
97592-78-4- 표준 SMILES
CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1- InChIKey
RBTBFTRPCNLSDE-UHFFFAOYSA-N- 분자식
- C16H18N3S+
- 평균 분자량
- 284.4 g/mol
개요
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.
이름 및 식별자
- 우선 이름
- Methylene blue cation
- IUPAC
- [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium
- 영어명
- Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, oxidized, salts with 2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one
- 분자식
- C16H18N3S+
- 분자량
- 284.39922
이름 및 동의어
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
이름 더 보기
Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, oxidized, salts with 2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one
N-[7-(dimethylamino)-3H-phenothiazin-3-ylidene]-N-methylmethanaminiumCHEMBL405110NSC3089NSC215213NCGC00167496-01NCGC00167496-03methylene-blueMethylthionine HCl
데이터베이스 식별자
- CAS
97592-78-4- ChEMBL
CHEMBL191083- ChEBI
CHEBI:43830- UNII
- ZMZ79891ZH
- Nikkaji
- J231.678A、J238.110I
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 43.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 20
- 형식 전하
- 1
- 복잡도
- 483
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Collision Cross Section164.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID0023296]
화학 및 산업
약리 정보
FDA Pharmacological Classification
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.
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