CAS 13013-78-0 Isophthalamic acid, 5,5'-(1,4-phenylenebis(carbonylimino))bis(N-methyl-2,4,6-triiodo- (HCID 25606)

기본 정보

CAS: 13013-78-0
표준 SMILES: CNC(=O)c1c(I)c(NC(=O)c2ccc(C(=O)Nc3c(I)c(C(=O)O)c(I)c(C(=O)NC)c3I)cc2)c(I)c(C(=O)O)c1I
InChIKey: DMBFAHBQOUZNMT-UHFFFAOYSA-N
분자식: C26H16I6N4O8
평균 분자량: 1,273.9 g/mol
단동위원소 질량: 1,273.5236

이름 및 식별자

우선 이름: Isophthalamic acid, 5,5'-(1,4-phenylenebis(carbonylimino))bis(N-methyl-2,4,6-triiodo-
IUPAC: 3-[[4-[[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
영어명: 3-[[4-[[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
분자식: C26H16I6N4O8
분자량: 1273.85

이름 및 동의어

13013-78-0BRN 2800390Isophthalamic acid, 5,5'-(1,4-phenylenebis(carbonylimino))bis(N-methyl-2,4,6-triiodo-DTXSID501563645,5'-(1,4-Phenylenebis(carbonylimino))bis(N-methyl-2,4,6-triiodoisophthalamic acid)RefChem:349759DTXCID20788553-[[4-[[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid3,3'-[1,4-Phenylenebis(carbonylazanediyl)]bis[2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid]5,5'-(Terephthaloyldiimino)bis[2,4,6-triiodo-N-methylisophthalamic acid]Isophthalamic acid, 5,5'-(terephthaloyldiimino)bis[2,4,6-triiodo-N-methyl- (7CI,8CI)

데이터베이스 식별자

CAS: 13013-78-0
PubChem CID: 25606
DTXSID: DTXSID50156364
Nikkaji: J48.710D

물성

구조 계산 물성

XLogP: 5.1
극성 표면적: 191 Å²
수소 결합 공여자 수: 6
수소 결합 수용자 수: 8
회전 가능 결합 수: 8
무거운 원자 수: 44
형식 전하: 0
복잡도: 1,060

물리화학적 성질

녹는점: 316 · 316-320 °C
끓는 점: 740 · 740.0±60.0 °C(Predicted)
밀도: 2.624 · 2.624±0.06 g/cm3(Predicted)
산도 계수 (pKa): 0.5 · 0.50±0.10(Predicted)

화합물 노트

불러오는 중…