1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol

C10H18BrN2O+ — CID 90008470

IUPAC1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol
SMILESC[n+]1cc[nH]c1CCCCCC(O)Br
InChIInChI=1S/C10H17BrN2O/c1-13-8-7-12-10(13)6-4-2-3-5-9(11)14/h7-9,14H,2-6H2,1H3/p+1
InChIKeyROXKEKHSVAKKGJ-UHFFFAOYSA-O
MW262.17 g/mol
LogP1.66
Rot. Bonds6

About 1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol

1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol (PubChem CID 90008470) has the molecular formula C10H18BrN2O+ and a molecular weight of 262.17 g/mol. Its IUPAC name is 1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol.

Molecular Properties

Compound Name1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol
PubChem CID90008470
Molecular FormulaC10H18BrN2O+
Molecular Weight262.17 g/mol
Exact Mass261.06
IUPAC Name1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol
SMILESC[n+]1cc[nH]c1CCCCCC(O)Br
InChIInChI=1S/C10H17BrN2O/c1-13-8-7-12-10(13)6-4-2-3-5-9(11)14/h7-9,14H,2-6H2,1H3/p+1
InChIKeyROXKEKHSVAKKGJ-UHFFFAOYSA-O
XLogP1.66
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium
CID 67529417
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride
CID 142708658
2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium
CID 90765057
3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
CID 157262025
4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid
CID 141252553
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 87773230
2-(9-methyldecyl)-3-propan-2-yl-1H-imidazol-3-ium
CID 69391884
3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride
CID 66847310
2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium
CID 69386786
2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium
CID 68898976

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol?
The IUPAC name of 1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol (CID 90008470) is 1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol.
What is the SMILES notation for 1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol?
The canonical SMILES for 1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol is C[n+]1cc[nH]c1CCCCCC(O)Br.
What is the InChIKey of 1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol?
The InChIKey is ROXKEKHSVAKKGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17BrN2O/c1-13-8-7-12-10(13)6-4-2-3-5-9(11)14/h7-9,14H,2-6H2,1H3/p+1.
What are the key properties of 1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol?
1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol has a molecular weight of 262.17 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol is sourced from PubChem (CID 90008470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).