1-[5-(Butylcarbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium | SBID = 768 | Compound | Pubchem logo

Struc Structure

Molecular Properties

Interactions: 1
PubChem TPSA/Å2: 128.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 0.8
Hydrophilicity (Cheng XLogP3):
Charge: 1.0
Number of H-Bond Donors: 5.0
Number of H-Bond Acceptors: 2.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 0.0
3D Volume/Å3: 191.1
Sum Formula: C11H18N5O2+
M / g/mol: 252.29
Complexity: 338.0
Number of Conformers: 10.0

Identifiers

  • Tags: typical guest, charged
  • Name: 1-[5-(Butylcarbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium
  • Preferred Abbreviation: 1-[5-(Butylcarbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium
  • IUPAC Name: [5-(butylcarbamoyl)-1H-pyrrole-2-carbonyl]-(diaminomethylidene)azanium
  • CAS:
  • CID: 101018015
  • InChiKey: RFCZLPWIBAYPDP-UHFFFAOYSA-O
  • InChi: InChI=1S/C11H17N5O2/c1-2-3-6-14-9(17)7-4-5-8(15-7)10(18)16-11(12)13/h4-5,15H,2-3,6H2,1H3,(H,14,17)(H4,12,13,16,18)/p+1
  • CanoSmiles: CCCCNC(=O)C1=CC=C(N1)C(=O)[NH+]=C(N)N
  • IsoSmiles: CCCCNC(=O)C1=CC=C(N1)C(=O)[NH+]=C(N)N