1-pyridin-1-ium-1-yldodecane-3,5-diol bromide

C17H30BrNO2 — CID 19880247

IUPAC1-pyridin-1-ium-1-yldodecane-3,5-diol bromide
SMILESCCCCCCCC(O)CC(O)CC[n+]1ccccc1.[Br-]
InChIInChI=1S/C17H30NO2.BrH/c1-2-3-4-5-7-10-16(19)15-17(20)11-14-18-12-8-6-9-13-18;/h6,8-9,12-13,16-17,19-20H,2-5,7,10-11,14-15H2,1H3;1H/q+1;/p-1
InChIKeyZDFYMSSGRVEYAL-UHFFFAOYSA-M
MW360.34 g/mol
LogP-0.16
Rot. Bonds11

About 1-pyridin-1-ium-1-yldodecane-3,5-diol bromide

1-pyridin-1-ium-1-yldodecane-3,5-diol bromide (PubChem CID 19880247) has the molecular formula C17H30BrNO2 and a molecular weight of 360.34 g/mol. Its IUPAC name is 1-pyridin-1-ium-1-yldodecane-3,5-diol bromide.

Molecular Properties

Compound Name1-pyridin-1-ium-1-yldodecane-3,5-diol bromide
PubChem CID19880247
Molecular FormulaC17H30BrNO2
Molecular Weight360.34 g/mol
Exact Mass359.15
IUPAC Name1-pyridin-1-ium-1-yldodecane-3,5-diol bromide
SMILESCCCCCCCC(O)CC(O)CC[n+]1ccccc1.[Br-]
InChIInChI=1S/C17H30NO2.BrH/c1-2-3-4-5-7-10-16(19)15-17(20)11-14-18-12-8-6-9-13-18;/h6,8-9,12-13,16-17,19-20H,2-5,7,10-11,14-15H2,1H3;1H/q+1;/p-1
InChIKeyZDFYMSSGRVEYAL-UHFFFAOYSA-M
XLogP-0.16
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hentriacontane-14,16-diol
CID 87514654
triacontane-6,8-diol
CID 85096450
(7S,9R)-tetratriacontane-7,9-diol
CID 165357894
(6S,8S)-heptacosane-6,8-diol
CID 10693038
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
(5S,7R)-dodecane-5,7-diol
CID 12060471
1-pyridin-1-ium-1-yldodecan-4-amine chloride
CID 90458315
1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide
CID 44597377
azane;1-tetradecylpyridin-1-ium;bromide;hydrobromide
CID 175324484

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-1-ium-1-yldodecane-3,5-diol bromide?
The IUPAC name of 1-pyridin-1-ium-1-yldodecane-3,5-diol bromide (CID 19880247) is 1-pyridin-1-ium-1-yldodecane-3,5-diol bromide.
What is the SMILES notation for 1-pyridin-1-ium-1-yldodecane-3,5-diol bromide?
The canonical SMILES for 1-pyridin-1-ium-1-yldodecane-3,5-diol bromide is CCCCCCCC(O)CC(O)CC[n+]1ccccc1.[Br-].
What is the InChIKey of 1-pyridin-1-ium-1-yldodecane-3,5-diol bromide?
The InChIKey is ZDFYMSSGRVEYAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H30NO2.BrH/c1-2-3-4-5-7-10-16(19)15-17(20)11-14-18-12-8-6-9-13-18;/h6,8-9,12-13,16-17,19-20H,2-5,7,10-11,14-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-pyridin-1-ium-1-yldodecane-3,5-diol bromide?
1-pyridin-1-ium-1-yldodecane-3,5-diol bromide has a molecular weight of 360.34 g/mol, XLogP of -0.16, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-1-ium-1-yldodecane-3,5-diol bromide is sourced from PubChem (CID 19880247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).