1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium | SBID = 770 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 9
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 1.0
Number of H-Bond Donors: 6.0
Number of H-Bond Acceptors: 6.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C12H18N5O4+
M / g/mol: 296.30242
Complexity:
Number of Conformers:

Identifiers

  • Tags: cation, typical host, charged
  • Name: 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium
  • Preferred Abbreviation: 1-[5-(Carbamoylmethyl-isopropyl-carbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium
  • IUPAC Name:
  • CAS:
  • CID: -222
  • InChiKey: JBKNBNPOEPRFKN-UHFFFAOYSA-O
  • InChi: InChI=1S/C12H17N5O4/c1-5(2)8(9(13)18)21-11(20)7-4-3-6(16-7)10(19)17-12(14)15/h3-5,8H,14-15H2,1-2H3,(H3-,13,16,17,18,19,20)/p+1
  • CanoSmiles: N[C+](NC(=O)c1ccc([nH]1)C(=O)OC(C(=O)N)C(C)C)N
  • IsoSmiles: N[C+](N)NC(C1=CC=C(C(OC(C(C)C)C(N)=O)=O)N1)=O