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4-Hydroxy-3,5-bis(4-methylpiperazin-1-yl)benzaldehyde
1. Names and Identifiers
- 1.1 Name
- 4-Hydroxy-3,5-bis(4-methylpiperazin-1-yl)benzaldehyde
- 1.2 Synonyms
- 3,5-Bis(4-methylpiperazine-1-yl)-4-hydroxybenzaldehyde; Benzaldehyde, 4-hydroxy-3,5-bis(4-methyl-1-piperazinyl)-; CTK3G4380; DTXSID00841990;
- 1.3 CAS No.
- 915200-01-0
- 1.4 CID
- 71423020
- 1.5 Molecular Formula
- C17H26N4O2
- 1.6 Inchi
- InChI=1S/C17H26N4O2/c1-18-3-7-20(8-4-18)15-11-14(13-22)12-16(17(15)23)21-9-5-19(2)6-10-21/h11-13,23H,3-10H2,1-2H3
- 1.7 InChkey
- IGAVFWOCPCDYGH-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CN1CCN(CC1)C2=CC(=CC(=C2O)N3CCN(CC3)C)C=O
- 1.9 Isomers Smiles
- CN1CCN(CC1)C2=CC(=CC(=C2O)N3CCN(CC3)C)C=O
2. Computed Properties
- Molecular Weight：318.4g/mol
- Molecular Formula：C17H26N4O2
- Compound Is Canonicalized：True
- Exact Mass：0.9
- XLogP3-AA：318.20557608
- Monoisotopic Mass：318.20557608
- Complexity：360
- Rotatable Bond Count：3
- Hydrogen Bond Donor Count：1
- Hydrogen Bond Acceptor Count：6
- Topological Polar Surface Area：50.3
- Heavy Atom Count：：23
- Defined Atom Stereocenter Count：0
- Undefined Atom Stereocenter Count：0
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
- CACTVS Substructure Key Fingerprint：AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgAACAAADAzhmAYyxoMAAgCIAixSwACCAAAlIgAAiAENbMgKZjLS1dOUcQhkwBHY2YeczADOIAAAQAQAEABAAACACAAgAAAAAAAAAA==
3. Realated Product Infomation
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