[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate

C35H48N2O9 — CID 139201155

IUPAC[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate
SMILESCC(C)[NH2+]C[C@@H](O)COc1cccc2ccccc12.CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12.CO.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C16H21NO2.C2H2O4.CH4O/c2*1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;3-1(4)2(5)6;1-2/h2*3-9,12,14,17-18H,10-11H2,1-2H3;(H,3,4)(H,5,6);2H,1H3/t2*14-;;/m10../s1
InChIKeyFTXNSTHSXIHDQR-XUZVGNKESA-N
MW640.77 g/mol
LogP-0.80
Rot. Bonds12

About [(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate

[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate (PubChem CID 139201155) has the molecular formula C35H48N2O9 and a molecular weight of 640.77 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate
PubChem CID139201155
Molecular FormulaC35H48N2O9
Molecular Weight640.77 g/mol
Exact Mass640.34
IUPAC Name[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate
SMILESCC(C)[NH2+]C[C@@H](O)COc1cccc2ccccc12.CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12.CO.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C16H21NO2.C2H2O4.CH4O/c2*1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;3-1(4)2(5)6;1-2/h2*3-9,12,14,17-18H,10-11H2,1-2H3;(H,3,4)(H,5,6);2H,1H3/t2*14-;;/m10../s1
InChIKeyFTXNSTHSXIHDQR-XUZVGNKESA-N
XLogP-0.80
TPSA192.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.77
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylazanium chloride
CID 43834240
[(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6988830
(1-hydroxy-2-naphthalen-1-yloxyethyl)-propan-2-ylazanium chloride
CID 18529256
4-amino-1-naphthalen-1-yloxybutan-2-ol
CID 86215876
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol
CID 21238595
2-hydroxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-imine oxide
CID 6438998
1-(1-aminoethylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 70482185
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
1-ethyl-3-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]urea
CID 95281049
methyl 4-hydroxy-2-methylidene-5-naphthalen-1-yloxypentanoate
CID 174959812
sodium;hydride;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 173252787

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate?
The IUPAC name of [(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate (CID 139201155) is [(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate.
What is the SMILES notation for [(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate?
The canonical SMILES for [(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate is CC(C)[NH2+]C[C@@H](O)COc1cccc2ccccc12.CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12.CO.O=C([O-])C(=O)[O-].
What is the InChIKey of [(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate?
The InChIKey is FTXNSTHSXIHDQR-XUZVGNKESA-N. The full InChI is InChI=1S/2C16H21NO2.C2H2O4.CH4O/c2*1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;3-1(4)2(5)6;1-2/h2*3-9,12,14,17-18H,10-11H2,1-2H3;(H,3,4)(H,5,6);2H,1H3/t2*14-;;/m10../s1.
What are the key properties of [(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate?
[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate has a molecular weight of 640.77 g/mol, XLogP of -0.80, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate is sourced from PubChem (CID 139201155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).