요오딕사놀관련화합물D(50MG)(5-[ACETYL(2-HYDROXY-3-METHYLPROPYL)AMINO]-N,N'-BIS(2,3-DIHYDROXYPROPYL)2,4,6-TRIIODO-1,3-벤즈-네디카복사미드)

Iopentol

HCID 56016CAS 89797-00-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
InChIKey: IUNJANQVIJDFTQ-UHFFFAOYSA-N
분자식: C20H28I3N3O9
평균 분자량: 835.2 g/mol
단동위원소 질량: 834.89597348

개요

Iopentol is an amidobenzoic acid.

이름 및 식별자

우선 이름: Iopentol
IUPAC: 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
현지명: 요오딕사놀관련화합물D(50MG)(5-[ACETYL(2-HYDROXY-3-METHYLPROPYL)AMINO]-N,N'-BIS(2,3-DIHYDROXYPROPYL)2,4,6-TRIIODO-1,3-벤즈-네디카복사미드)
영어명: IODIXANOL RELATED COMPOUND D (50 MG) (5-[ACETYL(2-HYDROXY-3-METHYLPROPYL)AMINO]-N,N'-BIS(2,3-DIHYDROXYPROPYL)2,4,6-TRIIODO-1,3-BENZE-NEDICARBOXAMIDE)
분자식: C20H28I3N3O9
분자량: 835.16

이름 및 동의어

IOPENTOL89797-00-2IopentolumCPD. 54117D6XWX076TDTXSID40869032CPD-54111,3-Benzenedicarboxamide, 5-(acetyl(2-hydroxy-3-methoxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-iopentolol1-N,3-N-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxy-3-methoxypropyl)acetamido)-2,4,6-triiodobenzene-1,3-dicarboximidic acid1-N,3-N-bis(2,3-dihydroxypropyl)-5-[N-(2-hydroxy-3-methoxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboximidic acidRefChem:923522

이름 더 보기

요오딕사놀관련화합물D(50MG)(5-[ACETYL(2-HYDROXY-3-METHYLPROPYL)AMINO]-N,N'-BIS(2,3-DIHYDROXYPROPYL)2,4,6-TRIIODO-1,3-벤즈-네디카복사미드)IvepaqueIopentol CRSIodixanol USP RC DIodixanol Impurity DIodixanol Related CoMpound DIodixanol Impurity 5 (Iopentol)4,6-triiodo-3-dihydroxypropyl)-2Iodixanol USP Related Compound DIodixanol Impurity 16（Iodixanol Related Compound D）

DTXCID70817066V08AB08Imagopaque5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamideN,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxy-3-methoxypropyl)acetamido)-2,4,6-triiodoisophthalamideIopentolum [Latin]N1,N3-bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxy-3-methoxypropyl)acetamido)-2,4,6-triiodoisophthalamideUNII-7D6XWX076T

데이터베이스 식별자

CAS: 89797-00-2
PubChem CID: 56016
DTXSID: DTXSID40869032
ChEMBL: CHEMBL2104783
ChEBI: CHEBI:135893
UNII: 7D6XWX076T
Nikkaji: J25.830J

물성

구조 계산 물성

XLogP: -2.5
극성 표면적: 189 Å²
수소 결합 공여자 수: 7
수소 결합 수용자 수: 9
회전 가능 결합 수: 13
무거운 원자 수: 35
형식 전하: 0
복잡도: 668

물리화학적 성질

끓는 점: 858.8 · 858.8±65.0 °C(Predicted)
밀도: 2.095 · 2.095±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨), 물(약간 용해됨)
산도 계수 (pKa): 11.34 · 11.34±0.46(Predicted)
물리적 상태: Solid
색상: White to off-white
주요 응용: 의약품(소분자)
InChIKey: IUNJANQVIJDFTQ-UHFFFAOYSA-N
SMILES: Ic1c(c(c(c(c1C(=O)NCC(O)CO)I)C(=O)NCC(O)CO)I)N(CC(O)COC)C(=O)C

안전 및 규제

안전 데이터

wgk: WGK 1
HS 번호: 2924296000
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

ATC Code · 2건

V - Various

QV - Various

MeSH Pharmacological ClassificationSubstances used to allow enhanced visualization of tissues.

응용 분야

용도A nonionic radiocontrast agent.

공급사29 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

怀化元研达生物技术有限责任公司18711085600 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]

연결된 노트

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