3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium|3,8-diamino-6-phenyl-5-(6-{1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl...

基本信息

化学结构

分子式

C₄₂H₄₅N₈+

分子量

661.8603

精确质量

661.37671848

电荷

InChI

InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1

InChIKey

NAARZDJZGYBXKL-UHFFFAOYSA-O

Canonic Smiles

Nc1ccc2c(c1)[n+](CCCCCCc1nnn(c1)CCNc1c3CCCCc3nc3c1cccc3)c(c1c2ccc(c1)N)c1ccccc1

Isomeric Smiles

Nc1ccc2c(c1)c(c1ccccc1)[n+](CCCCCCc1cn(CCNc3c4CCCCc4nc4c3cccc4)nn1)c1c2ccc(N)c1

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

1.3985121