[(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium

C12H30N3O2+3 — CID 2260105

IUPAC[(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium
SMILESC[NH+](C[C@@H](O)C[NH+]1CCCCC1)C[C@@H](O)C[NH3+]
InChIInChI=1S/C12H27N3O2/c1-14(8-11(16)7-13)9-12(17)10-15-5-3-2-4-6-15/h11-12,16-17H,2-10,13H2,1H3/p+3/t11-,12+/m0/s1
InChIKeyJQNGYSHBTOYTNG-NWDGAFQWSA-Q
MW248.39 g/mol
LogP-4.47
Rot. Bonds7

About [(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium

[(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium (PubChem CID 2260105) has the molecular formula C12H30N3O2+3 and a molecular weight of 248.39 g/mol. Its IUPAC name is [(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium
PubChem CID2260105
Molecular FormulaC12H30N3O2+3
Molecular Weight248.39 g/mol
Exact Mass248.23
IUPAC Name[(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium
SMILESC[NH+](C[C@@H](O)C[NH+]1CCCCC1)C[C@@H](O)C[NH3+]
InChIInChI=1S/C12H27N3O2/c1-14(8-11(16)7-13)9-12(17)10-15-5-3-2-4-6-15/h11-12,16-17H,2-10,13H2,1H3/p+3/t11-,12+/m0/s1
InChIKeyJQNGYSHBTOYTNG-NWDGAFQWSA-Q
XLogP-4.47
TPSA76.98 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 5-4.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Analyze [(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium with MolForge

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Related Compounds

[(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-methylazanium
CID 2260103
(2S)-3-pyrrolidin-1-ium-1-ylpropane-1,2-diol
CID 6951375
[(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium
CID 7138352
(2R)-1-(4-methoxyphenyl)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 6921279
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1394785
1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 4743198
(2R)-1-piperidin-1-ium-1-yl-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 23309528
1-(2-methylpropyl)piperidin-1-ium tetrafluoroborate
CID 175449406
3-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 6949688
(1R)-1-phenyl-2-piperidin-1-ium-1-ylethanol
CID 7354795
2-piperidin-1-ium-1-ylethylazanium
CID 6919057
3-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 1422079

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium?
The IUPAC name of [(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium (CID 2260105) is [(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium.
What is the SMILES notation for [(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium?
The canonical SMILES for [(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium is C[NH+](C[C@@H](O)C[NH+]1CCCCC1)C[C@@H](O)C[NH3+].
What is the InChIKey of [(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium?
The InChIKey is JQNGYSHBTOYTNG-NWDGAFQWSA-Q. The full InChI is InChI=1S/C12H27N3O2/c1-14(8-11(16)7-13)9-12(17)10-15-5-3-2-4-6-15/h11-12,16-17H,2-10,13H2,1H3/p+3/t11-,12+/m0/s1.
What are the key properties of [(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium?
[(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium has a molecular weight of 248.39 g/mol, XLogP of -4.47, 7 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium is sourced from PubChem (CID 2260105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).