4TJ

2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4,15-dioxo-8,11-dioxa-5,14-diazaicosan-20-yl]-3,3-dimethyl-6-sulfo-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate


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Chemical Component Summary

Name2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4,15-dioxo-8,11-dioxa-5,14-diazaicosan-20-yl]-3,3-dimethyl-6-sulfo-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate
Identifiers2-[5-[1-[6-[2-[2-[2-[4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]butanoylamino]ethoxy]ethoxy]ethylamino]-6-oxidanylidene-hexyl]-3,3-dimethyl-6-sulfo-indol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-indol-1-ium-5-sulfonate
FormulaC50 H66 N8 O12 S2
Molecular Weight1,035.235
TypeNON-POLYMER
Isomeric SMILESCC[N+]1=C(C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C)C=CC=CC=C3C(c4ccc(cc4N3CCCCCC(=O)NCCOCCOCCNC(=O)CCCc5[nH]c6c(n5)N(C(=O)N(C6=O)C)C)S(=O)(=O)O)(C)C
InChIInChI=1S/C50H66N8O12S2/c1-8-57-38-24-22-34(71(63,64)65)32-37(38)50(4,5)40(57)16-11-9-12-17-41-49(2,3)36-23-21-35(72(66,67)68)33-39(36)58(41)27-14-10-13-19-43(59)51-25-28-69-30-31-70-29-26-52-44(60)20-15-18-42-53-45-46(54-42)55(6)48(62)56(7)47(45)61/h9,11-12,16-17,21-24,32-33H,8,10,13-15,18-20,25-31H2,1-7H3,(H4-,51,52,53,54,59,60,61,63,64,65,66,67,68)
InChIKeyPHMVJTFYMDAUCS-UHFFFAOYSA-N

Chemical Details

Formal Charge0
Atom Count138
Chiral Atom Count0
Bond Count143
Aromatic Bond Count17

Related Resource References

Resource NameReference
PubChem 137348283