2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide

C21H39BrN2O2 — CID 137331732

IUPAC2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide
SMILESCCCCCCCCCCCCCCCCn1cc[n+](CC(=O)O)c1.[Br-]
InChIInChI=1S/C21H38N2O2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(20-22)19-21(24)25;/h17-18,20H,2-16,19H2,1H3;1H
InChIKeyQZURAUKCFLHULB-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.35
Rot. Bonds17

About 2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide

2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide (PubChem CID 137331732) has the molecular formula C21H39BrN2O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide.

Molecular Properties

Compound Name2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide
PubChem CID137331732
Molecular FormulaC21H39BrN2O2
Molecular Weight431.46 g/mol
Exact Mass430.22
IUPAC Name2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide
SMILESCCCCCCCCCCCCCCCCn1cc[n+](CC(=O)O)c1.[Br-]
InChIInChI=1S/C21H38N2O2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(20-22)19-21(24)25;/h17-18,20H,2-16,19H2,1H3;1H
InChIKeyQZURAUKCFLHULB-UHFFFAOYSA-N
XLogP2.35
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.35
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 2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide?
The IUPAC name of 2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide (CID 137331732) is 2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide.
What is the SMILES notation for 2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide?
The canonical SMILES for 2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide is CCCCCCCCCCCCCCCCn1cc[n+](CC(=O)O)c1.[Br-].
What is the InChIKey of 2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide?
The InChIKey is QZURAUKCFLHULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(20-22)19-21(24)25;/h17-18,20H,2-16,19H2,1H3;1H.
What are the key properties of 2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide?
2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide has a molecular weight of 431.46 g/mol, XLogP of 2.35, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexadecylimidazol-1-ium-1-yl)acetic acid bromide is sourced from PubChem (CID 137331732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).