(2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol

C13H30N2O5 — CID 22797316

IUPAC(2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol
SMILESCCN(CC)CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H30N2O5/c1-3-15(4-2)7-5-6-14-8-10(17)12(19)13(20)11(18)9-16/h10-14,16-20H,3-9H2,1-2H3/t10-,11+,12+,13+/m0/s1
InChIKeyIBCAQYNYAICXGQ-UMSGYPCISA-N
MW294.39 g/mol
LogP-2.26
Rot. Bonds12

About (2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol (PubChem CID 22797316) has the molecular formula C13H30N2O5 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol
PubChem CID22797316
Molecular FormulaC13H30N2O5
Molecular Weight294.39 g/mol
Exact Mass294.22
IUPAC Name(2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol
SMILESCCN(CC)CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H30N2O5/c1-3-15(4-2)7-5-6-14-8-10(17)12(19)13(20)11(18)9-16/h10-14,16-20H,3-9H2,1-2H3/t10-,11+,12+,13+/m0/s1
InChIKeyIBCAQYNYAICXGQ-UMSGYPCISA-N
XLogP-2.26
TPSA116.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.39
LogP ≤ 5-2.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R)-6-(butylamino)hexane-1,2,3,4,5-pentol
CID 16738764
(2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol
CID 159342301
(2R,3R,4R,5R)-6-(tetradecylamino)hexane-1,2,3,4,5-pentol
CID 154326806
(2R,3R,4R,5S)-6-(19-hydroxynonadecylamino)hexane-1,2,3,4,5-pentol
CID 139633655
N',N'-bis[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]but-2-enediamide
CID 123223349
(2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol
CID 11601181
7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol
CID 146519465
methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate
CID 103234576
N'-ethyl-N-(2-methylpropyl)-N'-propylpropane-1,3-diamine
CID 62421595
2-[ethyl-[3-(propylamino)propyl]amino]ethanol
CID 61387164
(2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol
CID 101236123
(2R,3S,4S,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 12598089

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol (CID 22797316) is (2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol is CCN(CC)CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol?
The InChIKey is IBCAQYNYAICXGQ-UMSGYPCISA-N. The full InChI is InChI=1S/C13H30N2O5/c1-3-15(4-2)7-5-6-14-8-10(17)12(19)13(20)11(18)9-16/h10-14,16-20H,3-9H2,1-2H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol has a molecular weight of 294.39 g/mol, XLogP of -2.26, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 22797316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).