Molecule ID: 25202681

IUPAC Name: diaminomethylidene-[3-[6-(1H-indol-3-yl)-3-[[(2S)-2-methylbutanoyl]amino]pyrazin-2-yl]propyl]azanium

Description: The molecule is the conjugate acid of oxidized Cypridina luciferin arising from selective protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of an oxidized Cypridina luciferin.

SMILES: CC[C@H](C)C(O)=Nc1ncc(-c2c[nH]c3ccccc23)nc1CCCNC(N)=[NH2+]

SELFIES: [C][C][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C][=N][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Ring1][#C][C][C][C][N][C][Branch1][C][N][=NH2+1]

InChI: InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/p+1/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: 1.6