1-[5-(carbamoylmethylcarbamoyl)-1h-pyrrole-2-ylcarbonyl]guanidinium | SBID = 761 | Compound | Pubchem logo

Struc Structure

Molecular Properties

Interactions: 1
PubChem TPSA/Å2: 171.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): -1.5
Hydrophilicity (Cheng XLogP3):
Charge: 1.0
Number of H-Bond Donors: 5.0
Number of H-Bond Acceptors: 3.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 0.0
3D Volume/Å3: 179.9
Sum Formula: C9H13N6O3+
M / g/mol: 253.24
Complexity: 390.0
Number of Conformers: 11.0

Identifiers

  • Tags: typical guest
  • Name: 1-[5-(carbamoylmethylcarbamoyl)-1h-pyrrole-2-ylcarbonyl]guanidinium
  • Preferred Abbreviation: 1-[5-(carbamoylmethylcarbamoyl)-1h-pyrrole-2-ylcarbonyl]guanidinium
  • IUPAC Name: [2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]acetyl]azanium
  • CAS:
  • CID: 136688353
  • InChiKey: QFOJIQUSDRNUTH-UHFFFAOYSA-O
  • InChi: InChI=1S/C9H12N6O3/c10-6(16)3-13-7(17)4-1-2-5(14-4)8(18)15-9(11)12/h1-2,14H,3H2,(H2,10,16)(H,13,17)(H4,11,12,15,18)/p+1
  • CanoSmiles: C1=C(NC(=C1)C(=O)N=C(N)N)C(=O)NCC(=O)[NH3+]
  • IsoSmiles: C1=C(NC(=C1)C(=O)N=C(N)N)C(=O)NCC(=O)[NH3+]