1,1,3-Trimethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-indol-2-ylidene)-propenyl]-1H-benzo[e]indolium
Basic information
- CAS
123071-49-8- Standard SMILES
CN1/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21- InChIKey
CAQVGTGTLHVPML-UHFFFAOYSA-N- Molecular formula
- C29H31N2+
- Average molar mass
- 407.6 g/mol
- Monoisotopic mass
- 407.248724
Names & identifiers
- Preferred name
- 1,1,3-Trimethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-indol-2-ylidene)-propenyl]-1H-benzo[e]indolium
- IUPAC
- 1,1,3-trimethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
Names & synonyms
MLS0005252741,1,3-Trimethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-indol-2-ylidene)-propenyl]-1H-benzo[e]indoliumSMR000122148GNF-Pf-15CHEMBL600519BDBM44459cid_95494721,1,3-trimethyl-2-[(E,3Z)-3-(1,3,3-trimethyl-2-indolylidene)prop-1-enyl]benzo[e]indol-3-ium;perchlorate1,1,3-trimethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium;perchlorate1,1,3-trimethyl-2-[(E,3Z)-3-(1,3,3-trimethylindolin-2-ylidene)prop-1-enyl]benz[e]indol-3-ium;perchlorate
Database identifiers
- CAS
123071-49-8- PubChem CID
- 5749166
- ChEMBL
CHEMBL600519
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 6.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 31
- Formal charge
- 1
- Complexity
- 798
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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