11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide

C15H27BrN2O2 — CID 87318935

IUPAC11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide
SMILESC[n+]1ccn(CCCCCCCCCCC(=O)O)c1.[Br-]
InChIInChI=1S/C15H26N2O2.BrH/c1-16-12-13-17(14-16)11-9-7-5-3-2-4-6-8-10-15(18)19;/h12-14H,2-11H2,1H3;1H
InChIKeyQRWQACSMPROGDM-UHFFFAOYSA-N
MW347.30 g/mol
LogP-0.09
Rot. Bonds11

About 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide

11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide (PubChem CID 87318935) has the molecular formula C15H27BrN2O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide.

Molecular Properties

Compound Name11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide
PubChem CID87318935
Molecular FormulaC15H27BrN2O2
Molecular Weight347.30 g/mol
Exact Mass346.13
IUPAC Name11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide
SMILESC[n+]1ccn(CCCCCCCCCCC(=O)O)c1.[Br-]
InChIInChI=1S/C15H26N2O2.BrH/c1-16-12-13-17(14-16)11-9-7-5-3-2-4-6-8-10-15(18)19;/h12-14H,2-11H2,1H3;1H
InChIKeyQRWQACSMPROGDM-UHFFFAOYSA-N
XLogP-0.09
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
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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Frequently Asked Questions

What is the IUPAC name of 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide?
The IUPAC name of 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide (CID 87318935) is 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide.
What is the SMILES notation for 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide?
The canonical SMILES for 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide is C[n+]1ccn(CCCCCCCCCCC(=O)O)c1.[Br-].
What is the InChIKey of 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide?
The InChIKey is QRWQACSMPROGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2.BrH/c1-16-12-13-17(14-16)11-9-7-5-3-2-4-6-8-10-15(18)19;/h12-14H,2-11H2,1H3;1H.
What are the key properties of 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide?
11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide has a molecular weight of 347.30 g/mol, XLogP of -0.09, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid bromide is sourced from PubChem (CID 87318935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).