octyl(2,3,4,5,6-pentahydroxyhexyl)azanium

C14H32NO5+ — CID 59916970

IUPACoctyl(2,3,4,5,6-pentahydroxyhexyl)azanium
SMILESCCCCCCCC[NH2+]CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C14H31NO5/c1-2-3-4-5-6-7-8-15-9-11(17)13(19)14(20)12(18)10-16/h11-20H,2-10H2,1H3/p+1
InChIKeyZRRNJJURLBXWLL-UHFFFAOYSA-O
MW294.41 g/mol
LogP-1.65
Rot. Bonds13

About octyl(2,3,4,5,6-pentahydroxyhexyl)azanium

octyl(2,3,4,5,6-pentahydroxyhexyl)azanium (PubChem CID 59916970) has the molecular formula C14H32NO5+ and a molecular weight of 294.41 g/mol. Its IUPAC name is octyl(2,3,4,5,6-pentahydroxyhexyl)azanium.

Molecular Properties

Compound Nameoctyl(2,3,4,5,6-pentahydroxyhexyl)azanium
PubChem CID59916970
Molecular FormulaC14H32NO5+
Molecular Weight294.41 g/mol
Exact Mass294.23
IUPAC Nameoctyl(2,3,4,5,6-pentahydroxyhexyl)azanium
SMILESCCCCCCCC[NH2+]CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C14H31NO5/c1-2-3-4-5-6-7-8-15-9-11(17)13(19)14(20)12(18)10-16/h11-20H,2-10H2,1H3/p+1
InChIKeyZRRNJJURLBXWLL-UHFFFAOYSA-O
XLogP-1.65
TPSA117.76 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.41
LogP ≤ 5-1.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
4-pentyldodecane-1,2,3-triol
CID 175047891
hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 172817489
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
azanium;dioctadecylazanium;dichloride
CID 172767895
1,2,3,4,5-pentahydroxyoctadecane-6,7-dione
CID 174280560
(2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol
CID 131846529
(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,3S,4S,5R)-6-nonylsulfanylhexane-1,2,3,4,5-pentol
CID 22212789
dimethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
CID 98159789

Frequently Asked Questions

What is the IUPAC name of octyl(2,3,4,5,6-pentahydroxyhexyl)azanium?
The IUPAC name of octyl(2,3,4,5,6-pentahydroxyhexyl)azanium (CID 59916970) is octyl(2,3,4,5,6-pentahydroxyhexyl)azanium.
What is the SMILES notation for octyl(2,3,4,5,6-pentahydroxyhexyl)azanium?
The canonical SMILES for octyl(2,3,4,5,6-pentahydroxyhexyl)azanium is CCCCCCCC[NH2+]CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of octyl(2,3,4,5,6-pentahydroxyhexyl)azanium?
The InChIKey is ZRRNJJURLBXWLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H31NO5/c1-2-3-4-5-6-7-8-15-9-11(17)13(19)14(20)12(18)10-16/h11-20H,2-10H2,1H3/p+1.
What are the key properties of octyl(2,3,4,5,6-pentahydroxyhexyl)azanium?
octyl(2,3,4,5,6-pentahydroxyhexyl)azanium has a molecular weight of 294.41 g/mol, XLogP of -1.65, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl(2,3,4,5,6-pentahydroxyhexyl)azanium is sourced from PubChem (CID 59916970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).