(2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride

C15H32ClNO4 — CID 164628094

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride
SMILESCCCCCCCCC[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIInChI=1S/C15H31NO4.ClH/c1-2-3-4-5-6-7-8-9-15(11-17)14(20)13(19)12(18)10-16-15;/h12-14,16-20H,2-11H2,1H3;1H/t12-,13+,14-,15-;/m0./s1
InChIKeyAPWLXFNCURJGTL-UOIZBMALSA-N
MW325.88 g/mol
LogP0.97
Rot. Bonds9

About (2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride

(2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride (PubChem CID 164628094) has the molecular formula C15H32ClNO4 and a molecular weight of 325.88 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride
PubChem CID164628094
Molecular FormulaC15H32ClNO4
Molecular Weight325.88 g/mol
Exact Mass325.20
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride
SMILESCCCCCCCCC[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIInChI=1S/C15H31NO4.ClH/c1-2-3-4-5-6-7-8-9-15(11-17)14(20)13(19)12(18)10-16-15;/h12-14,16-20H,2-11H2,1H3;1H/t12-,13+,14-,15-;/m0./s1
InChIKeyAPWLXFNCURJGTL-UOIZBMALSA-N
XLogP0.97
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S)-2-hexyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
CID 164609572
(2R,3R,4R,5S)-2-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 164611552
(2R,3R,4R,5S)-2-(hydroxymethyl)-2-(3-phenylpropyl)piperidine-3,4,5-triol
CID 166524489
(2-heptadecylimidazolidin-2-yl)methanol
CID 141387929
(2R,3R,4S,5R)-2-pentyloxane-2,3,4,5-tetrol
CID 70508111
(1S,5R)-5-(hydroxymethyl)-5-nonylcyclopent-2-en-1-ol
CID 10657705
(2R,3S,4R,5S)-2-dodecoxy-2-(hydroxymethyl)oxane-3,4,5-triol
CID 101009512
(3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol
CID 122657807
6-heptyl-5-(hydroxymethyl)piperidine-3,4-diol
CID 72785115
cis-(1R,2S)-2-methyl-2-nonylcyclopropan-1-ol
CID 102123339
(3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol
CID 139609663
heptane;phosphane;trihydrochloride
CID 175501735

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride (CID 164628094) is (2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride is CCCCCCCCC[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride?
The InChIKey is APWLXFNCURJGTL-UOIZBMALSA-N. The full InChI is InChI=1S/C15H31NO4.ClH/c1-2-3-4-5-6-7-8-9-15(11-17)14(20)13(19)12(18)10-16-15;/h12-14,16-20H,2-11H2,1H3;1H/t12-,13+,14-,15-;/m0./s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride?
(2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride has a molecular weight of 325.88 g/mol, XLogP of 0.97, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-2-nonylpiperidine-3,4,5-triol;hydrochloride is sourced from PubChem (CID 164628094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).