기본 정보
- CAS
63123-36-4- 표준 SMILES
COc1ccc2c(c1)N(CCCO)C(=CC(C)=Cc1sc3ccc(OC)cc3[n+]1CCCO)S2.[I-]- InChIKey
FQPTWMOIDJRKIA-UHFFFAOYSA-M- 분자식
- C26H31IN2O4S2
- 평균 분자량
- 626.6 g/mol
- 단동위원소 질량
- 626.077
이름 및 식별자
- 우선 이름
- Benzothiazolium, 3-(3-hydroxypropyl)-2-(3-(3-(3-hydroxypropyl)-5-methoxy-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl)-5-methoxy-, iodide (1:1)
- IUPAC
- 3-[2-[3-[3-(3-hydroxypropyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propan-1-ol iodide
이름 및 동의어
63123-36-4EINECS 263-880-7Benzothiazolium, 3-(3-hydroxypropyl)-2-(3-(3-(3-hydroxypropyl)-5-methoxy-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl)-5-methoxy-, iodideDTXSID10886175Benzothiazolium, 3-(3-hydroxypropyl)-2-(3-(3-(3-hydroxypropyl)-5-methoxy-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl)-5-methoxy-, iodide (1:1)Benzothiazolium, 3-(3-hydroxypropyl)-2-[3-[3-(3-hydroxypropyl)-5-methoxy-2(3H)-benzothiazolylidene]-2-methyl-1-propen-1-yl]-5-methoxy-, iodide (1:1)Benzothiazolium, 3-(3-hydroxypropyl)-2-[3-[3-(3-hydroxypropyl)-5-methoxy-2(3H)-benzothiazolylidene]-2-methyl-1-propenyl]-5-methoxy-, iodideRefChem:118624DTXCID0010255163-(3-HYDROXYPROPYL)-2-[3-[3-(3-HYDROXYPROPYL)-5-METHOXY-3H-BENZOTHIAZOL-2-YLIDENE]-2-METHYLPROP-1-ENYL]-5-METHOXYBENZOTHIAZOLIUM IODIDE3-(3-Hydroxypropyl)-2-(3-(3-(3-hydroxypropyl)-5-methoxy-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl)-5-methoxybenzothiazolium iodideFQPTWMOIDJRKIA-UHFFFAOYSA-M
이름 더 보기
DB-217636NS000557133-(3-Hydroxypropyl)-2-{3-[3-(3-hydroxypropyl)-5-methoxy-1,3-benzothiazol-2(3H)-ylidene]-2-methylprop-1-en-1-yl}-5-methoxy-1,3-benzothiazol-3-ium iodide
데이터베이스 식별자
- CAS
63123-36-4- PubChem CID
- 112567
- DTXSID
DTXSID10886175- EC Number
- 263-880-7
물성
구조 계산 물성
- 극성 표면적
- 120 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 664
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzothiazolium, 3-(3-hydroxypropyl)-2-[3-[3-(3-hydroxypropyl)-5-methoxy-2(3H)-benzothiazolylidene]-2-methyl-1-propen-1-yl]-5-methoxy-, iodide (1:1): INACTIVE
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