6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide

C13H21BrN2O2 — CID 87382879

IUPAC6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide
SMILESC=CC(=O)OCCCCCCn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C13H21N2O2.BrH/c1-3-13(16)17-11-7-5-4-6-8-15-10-9-14(2)12-15;/h3,9-10,12H,1,4-8,11H2,2H3;1H/q+1;/p-1
InChIKeyKYIKBRLSCHKVKD-UHFFFAOYSA-M
MW317.23 g/mol
LogP-1.39
Rot. Bonds8

About 6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide

6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide (PubChem CID 87382879) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide.

Molecular Properties

Compound Name6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide
PubChem CID87382879
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide
SMILESC=CC(=O)OCCCCCCn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C13H21N2O2.BrH/c1-3-13(16)17-11-7-5-4-6-8-15-10-9-14(2)12-15;/h3,9-10,12H,1,4-8,11H2,2H3;1H/q+1;/p-1
InChIKeyKYIKBRLSCHKVKD-UHFFFAOYSA-M
XLogP-1.39
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 5-1.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide?
The IUPAC name of 6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide (CID 87382879) is 6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide.
What is the SMILES notation for 6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide?
The canonical SMILES for 6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide is C=CC(=O)OCCCCCCn1cc[n+](C)c1.[Br-].
What is the InChIKey of 6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide?
The InChIKey is KYIKBRLSCHKVKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2O2.BrH/c1-3-13(16)17-11-7-5-4-6-8-15-10-9-14(2)12-15;/h3,9-10,12H,1,4-8,11H2,2H3;1H/q+1;/p-1.
What are the key properties of 6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide?
6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide has a molecular weight of 317.23 g/mol, XLogP of -1.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylimidazol-3-ium-1-yl)hexyl prop-2-enoate bromide is sourced from PubChem (CID 87382879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).