CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC(=C(C=C5CC4)OC)O)OCO3.CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC(=C(C=C5CC4)OC)OC)OCO3.[Cl-]
名称: 16,17-dimethoxy-12-methyl-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene;17-methoxy-12-methyl-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-16-ol;chloride
SMILES: CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC(=C(C=C5CC4)OC)O)OCO3.CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC(=C(C=C5CC4)OC)OC)OCO3.[Cl-]

Molecular Processing

Molecular formula
C41H38ClN2O8+
Molecular weight
722.21
Exact mass
721.2311
XLogP
3.51
TPSA
92.6
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
3
Heavy atoms
52
Rings
10
Aromatic rings
6
Saturated rings
0
Aliphatic rings
4
Stereo centers
0
Undefined stereo
0
Formal charge
1
Heteroatoms
11
Covalent units
3
Fraction Csp3
0.268
Molar refractivity
189.61

Supplementary Information

InChIKey: YMTIGPLVRYOIFJ-UHFFFAOYSA-N
同義語
dehydrocavidine dehydroapocavidineYMTIGPLVRYOIFJ-UHFFFAOYSA-N
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