[6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol

C17H19N4O2+ — CID 101382629

IUPAC[6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol
SMILESOCc1cccc(Cn2cc[n+](Cc3cccc(CO)n3)c2)n1
InChIInChI=1S/C17H19N4O2/c22-11-16-5-1-3-14(18-16)9-20-7-8-21(13-20)10-15-4-2-6-17(12-23)19-15/h1-8,13,22-23H,9-12H2/q+1
InChIKeyBGYFFSZNIFZGSB-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.65
Rot. Bonds6

About [6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol

[6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol (PubChem CID 101382629) has the molecular formula C17H19N4O2+ and a molecular weight of 311.37 g/mol. Its IUPAC name is [6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol
PubChem CID101382629
Molecular FormulaC17H19N4O2+
Molecular Weight311.37 g/mol
Exact Mass311.15
IUPAC Name[6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol
SMILESOCc1cccc(Cn2cc[n+](Cc3cccc(CO)n3)c2)n1
InChIInChI=1S/C17H19N4O2/c22-11-16-5-1-3-14(18-16)9-20-7-8-21(13-20)10-15-4-2-6-17(12-23)19-15/h1-8,13,22-23H,9-12H2/q+1
InChIKeyBGYFFSZNIFZGSB-UHFFFAOYSA-N
XLogP0.65
TPSA75.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]pyridine
CID 102320907
3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol
CID 11420981
2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)
CID 25146632
tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate
CID 25146729
2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine
CID 102482449
2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride
CID 158058664
[4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide
CID 159156361
2-[(3-methylimidazol-3-ium-1-yl)methyl]-6-[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]pyridine dihexafluorophosphate
CID 11250693
(6-ethyl-2-pyridinyl)methanol
CID 10749240
2,6-bis(bromomethyl)pyridine;[6-(hydroxymethyl)-2-pyridinyl]methanol
CID 158197144
[1-[(6-methyl-2-pyridinyl)methyl]imidazol-4-yl]methanol
CID 106717495
ethane;(6-methyl-2-pyridinyl)methanol
CID 123372592

Frequently Asked Questions

What is the IUPAC name of [6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol?
The IUPAC name of [6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol (CID 101382629) is [6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol is OCc1cccc(Cn2cc[n+](Cc3cccc(CO)n3)c2)n1.
What is the InChIKey of [6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol?
The InChIKey is BGYFFSZNIFZGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N4O2/c22-11-16-5-1-3-14(18-16)9-20-7-8-21(13-20)10-15-4-2-6-17(12-23)19-15/h1-8,13,22-23H,9-12H2/q+1.
What are the key properties of [6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol?
[6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol has a molecular weight of 311.37 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol is sourced from PubChem (CID 101382629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).