pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate

C36H74N2O7 — CID 142553465

IUPACpentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate
SMILESCCCCCCCCCCCCCCCNC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-].CCCCCCCCCCCCCCC[NH3+]
InChIInChI=1S/C21H41NO7.C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-20(27)18(25)16(23)17(24)19(26)21(28)29;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16-19,23-26H,2-15H2,1H3,(H,22,27)(H,28,29);2-16H2,1H3/t16-,17-,18+,19-;/m1./s1
InChIKeyVHWWYCNITLKVRS-BALSRIHOSA-N
MW647.00 g/mol
LogP4.71
Rot. Bonds32

About pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate

pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate (PubChem CID 142553465) has the molecular formula C36H74N2O7 and a molecular weight of 647.00 g/mol. Its IUPAC name is pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate.

Molecular Properties

Compound Namepentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate
PubChem CID142553465
Molecular FormulaC36H74N2O7
Molecular Weight647.00 g/mol
Exact Mass646.55
IUPAC Namepentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate
SMILESCCCCCCCCCCCCCCCNC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-].CCCCCCCCCCCCCCC[NH3+]
InChIInChI=1S/C21H41NO7.C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-20(27)18(25)16(23)17(24)19(26)21(28)29;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16-19,23-26H,2-15H2,1H3,(H,22,27)(H,28,29);2-16H2,1H3/t16-,17-,18+,19-;/m1./s1
InChIKeyVHWWYCNITLKVRS-BALSRIHOSA-N
XLogP4.71
TPSA177.79 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.00
LogP ≤ 54.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate with MolForge

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Related Compounds

2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
CID 138523374
(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932
(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
CID 157386575
dodecylazanium;2-hydroxypropanoate
CID 53471559
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166
octylazanium;carbonate
CID 141329834
(2S,3S)-3-amino-2-hydroxy-N-octylbutanamide
CID 141156692
6-(heptanoylamino)hexylazanium
CID 164842773
sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate
CID 172548220
butylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate
CID 139045335
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxo-N-[12-[[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]dodecyl]hexanamide
CID 92540865

Frequently Asked Questions

What is the IUPAC name of pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate?
The IUPAC name of pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate (CID 142553465) is pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate.
What is the SMILES notation for pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate?
The canonical SMILES for pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate is CCCCCCCCCCCCCCCNC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-].CCCCCCCCCCCCCCC[NH3+].
What is the InChIKey of pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate?
The InChIKey is VHWWYCNITLKVRS-BALSRIHOSA-N. The full InChI is InChI=1S/C21H41NO7.C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-20(27)18(25)16(23)17(24)19(26)21(28)29;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16-19,23-26H,2-15H2,1H3,(H,22,27)(H,28,29);2-16H2,1H3/t16-,17-,18+,19-;/m1./s1.
What are the key properties of pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate?
pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate has a molecular weight of 647.00 g/mol, XLogP of 4.71, 32 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate is sourced from PubChem (CID 142553465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).