Sulfonate glycolurildimer | SBID = 1865 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 36.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C72H82N8Na8O36S8
M / g/mol: 2075.87
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: Sulfonate glycolurildimer
  • Preferred Abbreviation:
  • IUPAC Name:
  • CAS:
  • CID: -783
  • InChiKey: WKBASNODGOSUCV-UHFFFAOYSA-F
  • InChi: InChI=1S/C72H90N8O36S8.8Na/c1-69-72(79-45-55-56(64(108-30-10-38-124(98,99)100)22-21-63(55)107-29-9-37-123(95,96)97)46-80(72)66(82)74(69)40-50-49(39-73(69)65(79)81)57(101-23-3-31-117-113-109-85)15-16-58(50)102-24-4-32-118-114-110-86)48-13-11-47(12-14-48)71-70(2)75-41-51-52(60(106-28-8-36-122(92,93)94)18-17-59(51)105-27-7-35-121(89,90)91)42-76(70)68(84)78(71)44-54-53(43-77(71)67(75)83)61(103-25-5-33-119-115-111-87)19-20-62(54)104-26-6-34-120-116-112-88;;;;;;;;/h11-22,85-88H,3-10,23-46H2,1-2H3,(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100);;;;;;;;/q;8*+1/p-8
  • CanoSmiles: [Na]OOOSCCCOc1ccc(c2c1CN1C(=O)N3[C@]4([C@@]1(N(C2)C(=O)N4Cc1c(C3)c(OCCCS(=O)(=O)O[Na])ccc1OCCCS(=O)(=O)O[Na])C)c1ccc(cc1)[C@]12N3Cc4c(CN1C(=O)N1[C@@]2(C)N(C3=O)Cc2c(C1)c(OCCCS(=O)(=O)O[Na])ccc2OCCCS(=O)(=O)O[Na])c(OCCCSOOO[Na])ccc4OCCCSOOO[Na])OCCCSOOO[Na]
  • IsoSmiles: O=C1N2[C@@]([C@@]3(C4=CC=C([C@@]([C@]5(C)N6CC7=C(C(OCCCS(=O)(O[Na])=O)=CC=C7OCCCS(=O)(O[Na])=O)CN5C8=O)(N8CC9=C(C(OCCCSOOO[Na])=CC=C9OCCCSOOO[Na])C%10)N%10C6=O)C=C4)N%11CC%12=C(C(OCCCS(=O)(O[Na])=O)=CC=C%12OCCCS(=O)(O[Na])=O)CN13)(C)N(CC(C(OCCCSOOO[Na])=CC=C%13OCCCSOOO[Na])=C%13C2)C%11=O