기본 정보
- CAS
93858-29-8- 표준 SMILES
CCCCCCCCCc1ccc(Oc2nc(Cl)nc(Nc3cc(N=Nc4c(C)c(C(N)=O)c(O)n(CC)c4=O)c(S(=O)(=O)O)cc3S(=O)(=O)O)n2)cc1- InChIKey
ZJPBZSUANPQGEL-UHFFFAOYSA-N- 분자식
- C33H39ClN8O10S2
- 평균 분자량
- 807.3 g/mol
- 단동위원소 질량
- 806.1919095
이름 및 식별자
- 우선 이름
- 4-((5-(Aminocarbonyl)-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl)azo)-6-((4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl)amino)benzene-1,3-disulphonic acid
- IUPAC
- 4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-6-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid
- 영어명
- 4-[[5-(aminocarbonyl)-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl]azo]-6-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulphonic acid
- 분자식
- C33H39ClN8O10S2
- 분자량
- 807.3
이름 및 동의어
93858-29-8EINECS 299-261-34-((5-(Aminocarbonyl)-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl)azo)-6-((4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl)amino)benzene-1,3-disulphonic acidZGMPQBIFFMHKNK-UHFFFAOYSA-NZJPBZSUANPQGEL-UHFFFAOYSA-NDTXSID601098991NS000913214-[2-[5-(Aminocarbonyl)-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-6-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-1,3-benzenedisulfonic acid4-[[5-(aminocarbonyl)-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl]azo]-6-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulphonic acid4-[[[5-(Aminocarbonyl)-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxopyridin]-3-yl]azo]-6-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-1,3-benzenedisulfonic acid
데이터베이스 식별자
- CAS
93858-29-8- PubChem CID
물성
구조 계산 물성
- XLogP
- 7
- 극성 표면적
- 294 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 18
- 무거운 원자 수
- 54
- 형식 전하
- 0
- 복잡도
- 1,630
물리화학적 성질
- 밀도
- 1.541 · 1.541±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 4.5 · 4.500±1.00(predicted)
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