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pentasodium;2-[[5-[(Z)-[3-[[bis(carboxylatomethyl)amino]methyl]-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate

HCID 2735087
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기본 정보이름 및 식별자물성관련 반응화합물 노트
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기본 정보

CAS
4310-80-9
표준 SMILES
CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey
VNQDABAEOKWJDY-HRXGHFQDSA-I
분자식
C37H39N2Na5O13S
평균 분자량
866.7 g/mol
단동위원소 질량
866.1661319

이름 및 식별자

우선 이름
pentasodium;2-[[5-[(Z)-[3-[[bis(carboxylatomethyl)amino]methyl]-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate
IUPAC
pentasodium;2-[[5-[(Z)-[3-[[bis(carboxylatomethyl)amino]methyl]-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetate

이름 및 동의어

4310-80-9pentasodium;2-[[5-[(Z)-[3-[[bis(carboxylatomethyl)amino]methyl]-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxylatomethyl)amino]acetateGlycine, N-((3-((3-((bis(carboxymethyl)amino)methyl)-4-hydroxy-2-methyl-5-(1-methylethyl)phenyl)(2-sulfophenyl)methylene)-2-methyl-5-(1-methylethyl)-6-oxo-1,4-cyclohex adien-1-yl)methyl)-N-(carboxymethyl)-, pentasodium salt2-[({5-[(3-{[bis(carboxymethyl)amino]methyl}-2-methyl-5-(methylethyl)-4-oxocyc lohexa-2,5-dienylidene)(2-sulfophenyl)methyl]-2-hydroxy-6-methyl-3-(methylethy l)phenyl}methyl)(carboxymethyl)amino]acetiMETHYLTHYMOL BLUE, PENTASODIUM SALT, PURE, 96AKOS024375460ST51016256c acid, sodium salt, sodium salt, so dium salt, sodium salt, sodium salt

데이터베이스 식별자

CAS
4310-80-9
PubChem CID
2735087

물성

구조 계산 물성

극성 표면적
270 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
15
회전 가능 결합 수
12
무거운 원자 수
58
형식 전하
0
복잡도
1,560

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