(3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

C18H38N2O4 — CID 46780261

IUPAC(3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESNCCCCCCCCCCCCN1CC(O)[C@@H](O)[C@H](O)C1CO
InChIInChI=1S/C18H38N2O4/c19-11-9-7-5-3-1-2-4-6-8-10-12-20-13-16(22)18(24)17(23)15(20)14-21/h15-18,21-24H,1-14,19H2/t15?,16?,17-,18-/m1/s1
InChIKeyXUKDCKJRAWVROB-OPQOLIRYSA-N
MW346.51 g/mol
LogP0.61
Rot. Bonds13

About (3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

(3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 46780261) has the molecular formula C18H38N2O4 and a molecular weight of 346.51 g/mol. Its IUPAC name is (3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID46780261
Molecular FormulaC18H38N2O4
Molecular Weight346.51 g/mol
Exact Mass346.28
IUPAC Name(3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESNCCCCCCCCCCCCN1CC(O)[C@@H](O)[C@H](O)C1CO
InChIInChI=1S/C18H38N2O4/c19-11-9-7-5-3-1-2-4-6-8-10-12-20-13-16(22)18(24)17(23)15(20)14-21/h15-18,21-24H,1-14,19H2/t15?,16?,17-,18-/m1/s1
InChIKeyXUKDCKJRAWVROB-OPQOLIRYSA-N
XLogP0.61
TPSA110.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 46780261) is (3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol is NCCCCCCCCCCCCN1CC(O)[C@@H](O)[C@H](O)C1CO.
What is the InChIKey of (3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is XUKDCKJRAWVROB-OPQOLIRYSA-N. The full InChI is InChI=1S/C18H38N2O4/c19-11-9-7-5-3-1-2-4-6-8-10-12-20-13-16(22)18(24)17(23)15(20)14-21/h15-18,21-24H,1-14,19H2/t15?,16?,17-,18-/m1/s1.
What are the key properties of (3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol?
(3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 346.51 g/mol, XLogP of 0.61, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 46780261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).