2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide

C15H29BrN2O — CID 142695907

IUPAC2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide
SMILESCCCCCCCCn1cc[n+](CC(C)(C)O)c1.[Br-]
InChIInChI=1S/C15H29N2O.BrH/c1-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(2,3)18;/h11-12,14,18H,4-10,13H2,1-3H3;1H/q+1;/p-1
InChIKeyBCBOBIUESGULQL-UHFFFAOYSA-M
MW333.31 g/mol
LogP-0.09
Rot. Bonds9

About 2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide

2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide (PubChem CID 142695907) has the molecular formula C15H29BrN2O and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide.

Molecular Properties

Compound Name2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide
PubChem CID142695907
Molecular FormulaC15H29BrN2O
Molecular Weight333.31 g/mol
Exact Mass332.15
IUPAC Name2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide
SMILESCCCCCCCCn1cc[n+](CC(C)(C)O)c1.[Br-]
InChIInChI=1S/C15H29N2O.BrH/c1-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(2,3)18;/h11-12,14,18H,4-10,13H2,1-3H3;1H/q+1;/p-1
InChIKeyBCBOBIUESGULQL-UHFFFAOYSA-M
XLogP-0.09
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
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

[2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
CID 117071727
[1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
CID 71625855
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
1,3-dihexylimidazol-1-ium bromide
CID 13045373
hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate
CID 137349775
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide?
The IUPAC name of 2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide (CID 142695907) is 2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide.
What is the SMILES notation for 2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide?
The canonical SMILES for 2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide is CCCCCCCCn1cc[n+](CC(C)(C)O)c1.[Br-].
What is the InChIKey of 2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide?
The InChIKey is BCBOBIUESGULQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H29N2O.BrH/c1-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(2,3)18;/h11-12,14,18H,4-10,13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide?
2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide has a molecular weight of 333.31 g/mol, XLogP of -0.09, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide is sourced from PubChem (CID 142695907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).