propyl sulfonated pillar[5]arene | SBID = 1450 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 8
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: 30.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C65H80Na10O40S10
M / g/mol: 2051.81
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, pillararene, typical host
  • Name: propyl sulfonated pillar[5]arene
  • Preferred Abbreviation: P5A-(C3H6SO3)
  • IUPAC Name:
  • CAS:
  • CID: -537
  • InChiKey: SHRBMRRMPBDXSD-UHFFFAOYSA-D
  • InChi: InChI=1S/C65H90O40S10.10Na/c66-106(67,68)21-1-11-96-56-36-47-32-49-39-61(101-16-6-26-111(81,82)83)51(41-60(49)100-15-5-25-110(78,79)80)34-53-43-65(105-20-10-30-115(93,94)95)55(45-64(53)104-19-9-29-114(90,91)92)35-54-44-62(102-17-7-27-112(84,85)86)52(42-63(54)103-18-8-28-113(87,88)89)33-50-40-58(98-13-3-23-108(72,73)74)48(38-59(50)99-14-4-24-109(75,76)77)31-46(56)37-57(47)97-12-2-22-107(69,70)71;;;;;;;;;;/h36-45H,1-35H2,(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95);;;;;;;;;;/q;10*+1/p-10
  • CanoSmiles: O=S(CCCOC1=C(CC2=CC(OCCCS(=O)([O-])=O)=C(C3)C=C2OCCCS(=O)([O-])=O)C=C(OCCCS(=O)([O-])=O)C(CC4=C(OCCCS(=O)([O-])=O)C=C(CC5=CC(OCCCS(=O)([O-])=O)=C(CC6=C(OCCCS(=O)([O-])=O)C=C3C(OCCCS(=O)([O-])=O)=C6)C=C5OCCCS(=O)([O-])=O)C(OCCCS(=O)([O-])=O)=C4)=C1)([O-])=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
  • IsoSmiles: O=S(CCCOC1=C(CC2=CC(OCCCS(=O)([O-])=O)=C(C3)C=C2OCCCS(=O)([O-])=O)C=C(OCCCS(=O)([O-])=O)C(CC4=C(OCCCS(=O)([O-])=O)C=C(CC5=CC(OCCCS(=O)([O-])=O)=C(CC6=C(OCCCS(=O)([O-])=O)C=C3C(OCCCS(=O)([O-])=O)=C6)C=C5OCCCS(=O)([O-])=O)C(OCCCS(=O)([O-])=O)=C4)=C1)([O-])=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]