名称: 1-(2-carboxyethyl)-1-ethyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-6-carboxylic acid perchlorate
SMILES:
CCC1(CCC[N+]2=C1C3=C(CC2C(=O)O)C4=CC=CC=C4N3)CCC(=O)O.[O-]Cl(=O)(=O)=OMolecular Processing
Molecular formula
C21H25ClN2O8
Molecular weight
468.89
Exact mass
468.1299
XLogP
-1.72
TPSA
185.64
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
5
Heavy atoms
32
Rings
4
Aromatic rings
2
Saturated rings
0
Aliphatic rings
2
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
11
Covalent units
2
Fraction Csp3
0.476
Molar refractivity
101.49
Supplementary Information
InChIKey: QNKJEHCHADRQQR-UHFFFAOYSA-N
同義語
QNKJEHCHADRQQR-UHFFFAOYSA-N(+)-1alpha-ethyl-1beta- carboxyethyl-6-carboxy-1,2,3,4,6,7-hexahydro-12H-indolo(2,3-a)-quinolizin-5-ium perchlorate
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