6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol

C11H24NO5+ — CID 70920657

IUPAC6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol
SMILESC[N+]1(CC(O)C(O)C(O)C(O)CO)CCCC1
InChIInChI=1S/C11H24NO5/c1-12(4-2-3-5-12)6-8(14)10(16)11(17)9(15)7-13/h8-11,13-17H,2-7H2,1H3/q+1
InChIKeyYDZKJWFDAXIIQG-UHFFFAOYSA-N
MW250.31 g/mol
LogP-2.34
Rot. Bonds6

About 6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol

6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol (PubChem CID 70920657) has the molecular formula C11H24NO5+ and a molecular weight of 250.31 g/mol. Its IUPAC name is 6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol
PubChem CID70920657
Molecular FormulaC11H24NO5+
Molecular Weight250.31 g/mol
Exact Mass250.16
IUPAC Name6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol
SMILESC[N+]1(CC(O)C(O)C(O)C(O)CO)CCCC1
InChIInChI=1S/C11H24NO5/c1-12(4-2-3-5-12)6-8(14)10(16)11(17)9(15)7-13/h8-11,13-17H,2-7H2,1H3/q+1
InChIKeyYDZKJWFDAXIIQG-UHFFFAOYSA-N
XLogP-2.34
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 5-2.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
CID 87266813
CID 87266813
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
CID 158428296
CID 158428296
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol?
The IUPAC name of 6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol (CID 70920657) is 6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol is C[N+]1(CC(O)C(O)C(O)C(O)CO)CCCC1.
What is the InChIKey of 6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol?
The InChIKey is YDZKJWFDAXIIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24NO5/c1-12(4-2-3-5-12)6-8(14)10(16)11(17)9(15)7-13/h8-11,13-17H,2-7H2,1H3/q+1.
What are the key properties of 6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol?
6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol has a molecular weight of 250.31 g/mol, XLogP of -2.34, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 70920657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).