Molecule ID: 90659866

IUPAC Name: 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]azanium

Description: The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(coumaroyl)-spermidine. The major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1),N(8)-bis(coumaroyl)spermidine.

SMILES: OC(/C=C/c1ccc(O)cc1)=NCCCC[NH2+]CCCN=C(O)/C=C/c1ccc(O)cc1

SELFIES: [O][C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][C][C][C][C][NH2+1][C][C][C][N][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]

InChI: InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/p+1/b14-8+,15-9+

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: 3.0