2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol

C24H49NO4 — CID 75150480

IUPAC2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCNC(C)CC1OCC(O)C(O)C1O
InChIInChI=1S/C24H49NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-20(2)18-22-24(28)23(27)21(26)19-29-22/h20-28H,3-19H2,1-2H3
InChIKeyPIJPCARIRJTNJZ-UHFFFAOYSA-N
MW415.66 g/mol
LogP4.32
Rot. Bonds18

About 2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol

2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol (PubChem CID 75150480) has the molecular formula C24H49NO4 and a molecular weight of 415.66 g/mol. Its IUPAC name is 2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol
PubChem CID75150480
Molecular FormulaC24H49NO4
Molecular Weight415.66 g/mol
Exact Mass415.37
IUPAC Name2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCNC(C)CC1OCC(O)C(O)C1O
InChIInChI=1S/C24H49NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-20(2)18-22-24(28)23(27)21(26)19-29-22/h20-28H,3-19H2,1-2H3
InChIKeyPIJPCARIRJTNJZ-UHFFFAOYSA-N
XLogP4.32
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.66
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(octylamino)propyl]oxane-3,4,5-triol
CID 75150516
3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 159238501
2-(2-hydroxy-2-octoxyethyl)oxolane-3,4-diol
CID 70976729
ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate
CID 46212962
N-[1-(oxolan-2-yl)propan-2-yl]pentan-1-amine
CID 115705777
(2S)-2-(hexylamino)propan-1-ol
CID 88509072
(3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol
CID 70482325
(3R,4S,5R)-2-hexadecan-2-yloxane-3,4,5-triol
CID 70482565
sodium;hydride;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;octadecan-1-amine
CID 173298395
N-butan-2-yldodecan-1-amine
CID 63489622
(2S,3R,4S,5S)-2-ethyloxane-3,4,5-triol
CID 134180059
(2R,4R,5S)-2-ethyloxane-3,4,5-triol
CID 121360500

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol?
The IUPAC name of 2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol (CID 75150480) is 2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol?
The canonical SMILES for 2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol is CCCCCCCCCCCCCCCCNC(C)CC1OCC(O)C(O)C1O.
What is the InChIKey of 2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol?
The InChIKey is PIJPCARIRJTNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-20(2)18-22-24(28)23(27)21(26)19-29-22/h20-28H,3-19H2,1-2H3.
What are the key properties of 2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol?
2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol has a molecular weight of 415.66 g/mol, XLogP of 4.32, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol is sourced from PubChem (CID 75150480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).