CAS
899816-95-6 Purity
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899816-95-6 Purity
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3-(Hydroxymethyl)-3-nitro-1-(4-octylphenyl)-1,4-butanediol
CAS
899822-99-2
Catalog Number
ACM899822992
Category
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What is the molecular formula of the compound?
The molecular formula is C19H31NO5.
What are the synonyms of the compound?
The synonyms are 899822-99-2, 3-(hydroxymethyl)-3-nitro-1-(4-octylphenyl)butane-1,4-diol, 3-(hydroxymethyl)-3-nitro-1-(4-octylphenyl)-Ben, 1-Hydroxy-3-nitrodeamino, and Fingolimod.
What is the molecular weight of the compound?
The molecular weight is 353.5 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 3-(hydroxymethyl)-3-nitro-1-(4-octylphenyl)butane-1,4-diol.
What is the InChI of the compound?
The InChI is InChI=1S/C19H31NO5/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18(23)13-19(14-21,15-22)20(24)25/h9-12,18,21-23H,2-8,13-15H2,1H3.
What is the InChIKey of the compound?
The InChIKey is SUSUNJZIRVZIIO-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES is CCCCCCCCC1=CC=C(C=C1)C(CC(CO)(CO)[N+](=O)[O-])O.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 3.8.
How many hydrogen bond donor counts does the compound have?
The compound has 3 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does the compound have?
The compound has 5 hydrogen bond acceptor counts.
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