10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide

C18H33BrN2O2 — CID 134822300

IUPAC10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide
SMILESCCCCn1cc[n+](CCCCCCCCC(C)C(=O)O)c1.[Br-]
InChIInChI=1S/C18H32N2O2.BrH/c1-3-4-12-19-14-15-20(16-19)13-10-8-6-5-7-9-11-17(2)18(21)22;/h14-17H,3-13H2,1-2H3;1H
InChIKeyWIDUGOXACKJZHN-UHFFFAOYSA-N
MW389.38 g/mol
LogP1.03
Rot. Bonds13

About 10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide

10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide (PubChem CID 134822300) has the molecular formula C18H33BrN2O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide.

Molecular Properties

Compound Name10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide
PubChem CID134822300
Molecular FormulaC18H33BrN2O2
Molecular Weight389.38 g/mol
Exact Mass388.17
IUPAC Name10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide
SMILESCCCCn1cc[n+](CCCCCCCCC(C)C(=O)O)c1.[Br-]
InChIInChI=1S/C18H32N2O2.BrH/c1-3-4-12-19-14-15-20(16-19)13-10-8-6-5-7-9-11-17(2)18(21)22;/h14-17H,3-13H2,1-2H3;1H
InChIKeyWIDUGOXACKJZHN-UHFFFAOYSA-N
XLogP1.03
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 51.03
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

1H-Imidazole-1-octanoic acid
CID 125737
8-Imidazol-1-yloctanoic acid hydrochloride
CID 12870425
8-Imidazol-1-yl-2-methyloctanoic acid;hydrochloride
CID 12870427
1-(6-Imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid;hydrochloride
CID 12870429
1-(7-Carboxy-7-hydroxymethylheptyl)imidazole hydrochloride
CID 12870433
8-Imidazol-1-yl-2,2-dimethyloctanoic acid;hydrochloride
CID 12870455
8-Imidazol-1-yl-8-methylnonanoic acid;hydrochloride
CID 12870496
8-Imidazol-1-yl-4,4-dimethyloctanoic acid;hydrochloride
CID 12870498
7-Imidazol-1-ylheptanoic acid;hydrochloride
CID 12870526
10-(1H-imidazol-1-yl)decanoic acid
CID 12803316
12-(1H-imidazol-1-yl)dodecanoic acid
CID 12803318
2-(6-Imidazol-1-ylhexyl)propanedioic acid;hydrochloride
CID 12870541

Frequently Asked Questions

What is the IUPAC name of 10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide?
The IUPAC name of 10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide (CID 134822300) is 10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide.
What is the SMILES notation for 10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide?
The canonical SMILES for 10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide is CCCCn1cc[n+](CCCCCCCCC(C)C(=O)O)c1.[Br-].
What is the InChIKey of 10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide?
The InChIKey is WIDUGOXACKJZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2.BrH/c1-3-4-12-19-14-15-20(16-19)13-10-8-6-5-7-9-11-17(2)18(21)22;/h14-17H,3-13H2,1-2H3;1H.
What are the key properties of 10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide?
10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide has a molecular weight of 389.38 g/mol, XLogP of 1.03, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-butylimidazol-1-ium-1-yl)-2-methyldecanoic acid bromide is sourced from PubChem (CID 134822300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).