Basic information
- CAS
56271-74-0- Standard SMILES
CC1=CCC[C@H]2[C@](C)(CC/C(C)=C/Cn3c[n+](C)c4ncnc(N)c43)[C@@H](C)CC[C@@]12C- InChIKey
YCSGSEAQYPDNAQ-FGTPADRVSA-N- Molecular formula
- C26H40N5+
- Average molar mass
- 422.6 g/mol
- Monoisotopic mass
- 422.3283713
Overview
7-[(E)-5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methylpurin-9-ium-6-amine has been reported in Agelas nakamurai, Agelas mauritiana, and Agelas with data available.
Names & identifiers
- Preferred name
- 7-[(E)-5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methylpurin-9-ium-6-amine
- IUPAC
- 7-[(E)-5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methylpurin-9-ium-6-amine
- English name
- 6-Amino-9-methyl-7-[(2E)-3-methyl-5-[(1R)-1,2,3,4,4a,7,8,8aα-octahydro-1,2β,4aα,5-tetramethylnaphthalen-1α-yl]-2-pentenyl]-7H-purin-9-ium
- Molecular formula
- C26H40N5
- Molecular weight
- 422.63
Names & synonyms
CHEMBL1187796DTXSID701046000Agelasine A6-Amino-9-methyl-7-[(2E)-3-methyl-5-[(1R)-1,2,3,4,4a,7,8,8aα-octahydro-1,2β,4aα,5-tetramethylnaphthalen-1α-yl]-2-pentenyl]-7H-purin-9-ium
Database identifiers
- CAS
56271-74-0- PubChem CID
- 10072840
- DTXSID
DTXSID701046000- ChEMBL
CHEMBL1187796- Nikkaji
- J93.387B
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 60.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 1
- Complexity
- 717
Physicochemical properties
- pka
- 0.133 · 0.133±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…