N1,N3-bis(pyren-1-ylmethyl)propane-1,3-diaminium) | SBID = 2209 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2: 33.22
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 8.93
Charge: 2.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C37H32N2++
M / g/mol: 504.66338
Complexity:
Number of Conformers:

Identifiers

  • Tags: dye
  • Name: N1,N3-bis(pyren-1-ylmethyl)propane-1,3-diaminium)
  • Preferred Abbreviation: bis(pyren-1-ylmethyl)propane-1,3-diaminium)
  • IUPAC Name:
  • CAS:
  • CID: -977
  • InChiKey: SEWQSZIZILWOBT-UHFFFAOYSA-P
  • InChi: InChI=1S/C37H30N2/c1-4-26-8-12-30-18-24(19-31-13-9-27(5-1)34(26)36(30)31)22-38-16-3-17-39-23-25-20-32-14-10-28-6-2-7-29-11-15-33(21-25)37(32)35(28)29/h1-2,4-15,18-21,38-39H,3,16-17,22-23H2/p+2
  • CanoSmiles: C(C[NH2+]Cc1cc2ccc3c4c2c(c1)ccc4ccc3)C[NH2+]Cc1cc2ccc3c4c2c(c1)ccc4ccc3
  • IsoSmiles: C12=C(C(C=CC3=CC(C[NH2+]CCC[NH2+]CC4=CC5=C6C(C(C=CC6=C4)=CC=C7)=C7C=C5)=C8)=CC=C2)C3=C8C=C1