3-(2,4-BIS(4-((5-(4,6-BIS(2-AMINOPROPYLAMINO)-1,3,5-TRIAZIN-2-YLAMINO)-4-HYDROXY-2,7-DISULFONAPHTHALEN-3-YL)AZO)PHENYLAMINO)-1,3,5-TRIAZIN-6-YLAMINO)PROPYLDIETHYLAMMONIUM

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key HJNRIUAWUKVWOI-QKERKZKXSA-O
Smiles CC[NH+](CC)CCCNc1nc(Nc2ccc(cc2)N=Nc2c(O)c3c(Nc4nc(NCC(C)N)nc(NCC(C)N)n4)cc(cc3cc2S(O)(=O)=O)S(O)(=O)=O)nc(Nc2ccc(cc2)N=Nc2c(O)c3c(Nc4nc(NCC(C)N)nc(NCC(C)N)n4)cc(cc3cc2S(O)(=O)=O)S(O)(=O)=O)n1
InChI
InChI=1S/C60H77N27O14S4/c1-7-87(8-2)19-9-18-65-52-76-57(70-36-10-14-38(15-11-36)83-85-48-44(104(96,97)98)22-34-20-40(102(90,91)92)24-42(46(34)50(48)88)72-59-78-53(66-26-30(3)61)74-54(79-59)67-27-31(4)62)82-58(77-52)71-37-12-16-39(17-13-37)84-86-49-45(105(99,100)101)23-35-21-41(103(93,94)95)25-43(47(35)51(49)89)73-60-80-55(68-28-32(5)63)75-56(81-60)69-29-33(6)64/h10-17,20-25,30-33,88-89H,7-9,18-19,26-29,61-64H2,1-6H3,(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H3,65,70,71,76,77,82)(H3,66,67,72,74,78,79)(H3,68,69,73,75,80,81)/p+1/b85-83+,86-84+

Physicochemical Descriptors

Property Name Value
Molecular Formula C60H77N27O14S4
Molecular Weight 1528.51
AlogP 2.17
Hydrogen Bond Acceptor 29.0
Hydrogen Bond Donor 19.0
Number of Rotational Bond 28.0
Polar Surface Area 663.21
Heavy Atoms 105.0

Cross References

Resources Reference
CAS NUMBER 178452-66-9
NORMAN SUSDAT
CONTENTS