tetrasodium;4-[(1E,3E,5Z)-5-[3-carboxylato-5-oxo-1-[(2-sulfophenyl)methyl]pyrazol-4-ylidene]penta-1,3-dienyl]-5-oxido-1-[(2-sulfonatophenyl)methyl]pyrazole-3-carboxylate
기본 정보
- CAS
118131-65-0- 표준 SMILES
O=C([O-])C1=NN(Cc2ccccc2S(=O)(=O)[O-])C(=O)\C1=C/C=C/C=C/c1c(C(=O)[O-])nn(Cc2ccccc2S(=O)(=O)[O-])c1O.[Na+].[Na+].[Na+].[Na+]- InChIKey
NGBWNJDREDZWFJ-SWMZRCFMSA-J- 분자식
- C27H18N4Na4O12S2
- 평균 분자량
- 746.5 g/mol
이름 및 식별자
- 우선 이름
- tetrasodium;4-[(1E,3E,5Z)-5-[3-carboxylato-5-oxo-1-[(2-sulfophenyl)methyl]pyrazol-4-ylidene]penta-1,3-dienyl]-5-oxido-1-[(2-sulfonatophenyl)methyl]pyrazole-3-carboxylate
- IUPAC
- tetrasodium;4-[(1E,3E,5Z)-5-[3-carboxylato-5-oxo-1-[(2-sulfophenyl)methyl]pyrazol-4-ylidene]penta-1,3-dienyl]-5-oxido-1-[(2-sulfonatophenyl)methyl]pyrazole-3-carboxylate
- 영어명
- 4-[5-[3-Carboxy-5-hydroxy-1-[(2-sulfophenyl)methyl]-1H-pyrazol-4-yl]-2,4-pentadienylidene]-4,5-dihydro-5-oxo-1-[(2-sulfophenyl)methyl]-1H-pyrazole-3-carboxylic acid tetrasodium salt
- 분자량
- 0
이름 및 동의어
NGBWNJDREDZWFJ-SWMZRCFMSA-J2-[3-Carboxy-4-[5-[3-carboxy-5-oxo-1-(2-sodiosulfobenzyl)-2-pyrazolin-4-ylidene]-1,3-pentadienyl]-5-hydroxy-1H-pyrazol-1-ylmethyl]benzenesulfonic acid trisodium salt4-[5-[3-Carboxy-5-hydroxy-1-[(2-sulfophenyl)methyl]-1H-pyrazol-4-yl]-2,4-pentadienylidene]-4,5-dihydro-5-oxo-1-[(2-sulfophenyl)methyl]-1H-pyrazole-3-carboxylic acid tetrasodium salt
데이터베이스 식별자
- CAS
118131-65-0- Nikkaji
- J157.817K
물성
구조 계산 물성
- 극성 표면적
- 282 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 49
- 형식 전하
- 0
- 복잡도
- 1,470
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