5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene | SBID = 1219 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 25
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 5.0
Number of H-Bond Donors: 15.0
Number of H-Bond Acceptors: 12.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C70H110N15O5+++++
M / g/mol: 1241.7199
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, typical host
  • Name: 5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene
  • Preferred Abbreviation: gCx5-6C
  • IUPAC Name:
  • CAS:
  • CID: -401
  • InChiKey: SQTFFBBNAZECEZ-UHFFFAOYSA-Q
  • InChi: InChI=1S/C70H107N15O5/c1-41(2)16-11-21-86-61-46-26-48-33-57(82-67(73)74)35-50(62(48)87-22-12-17-42(3)4)28-52-37-59(84-69(77)78)39-54(64(52)89-24-14-19-44(7)8)30-55-40-60(85-70(79)80)38-53(65(55)90-25-15-20-45(9)10)29-51-36-58(83-68(75)76)34-49(63(51)88-23-13-18-43(5)6)27-47(61)32-56(31-46)81-66(71)72/h31-45,81,84H,11-30,71-72,77-78H2,1-10H3,(H4,73,74,82)(H4,75,76,83)(H4,79,80,85)/q+2/p+3
  • CanoSmiles: CC(CCCOc1c2cc(cc1Cc1cc(NC(=[NH2+])N)cc(c1OCCCC(C)C)Cc1cc(NC(=[NH2+2])N)cc(c1OCCCC(C)C)Cc1c(c(Cc3c(c(C2)cc(NC(=[NH2+])N)c3)OCCCC(C)C)cc(NC(=[NH2+])N)c1)OCCCC(C)C)NC(=[NH2])N)C
  • IsoSmiles: NC(NC1=CC(CC2=CC(NC(N)=[NH2+2])=CC(CC3=C(OCCCC(C)C)C(C4)=CC(NC(N)=[NH2+])=C3)=C2OCCCC(C)C)=C(OCCCC(C)C)C(CC5=CC(NC(N)=[NH2])=CC(CC6=CC(NC(N)=[NH2+])=CC4=C6OCCCC(C)C)=C5OCCCC(C)C)=C1)=[NH2+]