11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide

C18H31BrN2O2 — CID 86657881

IUPAC11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide
SMILESC=CC(=O)OCCCCCCCCCCCn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C18H31N2O2.BrH/c1-3-18(21)22-16-12-10-8-6-4-5-7-9-11-13-20-15-14-19(2)17-20;/h3,14-15,17H,1,4-13,16H2,2H3;1H/q+1;/p-1
InChIKeyKGKVAHMKXCLTOV-UHFFFAOYSA-M
MW387.36 g/mol
LogP0.56
Rot. Bonds13

About 11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide

11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide (PubChem CID 86657881) has the molecular formula C18H31BrN2O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide.

Molecular Properties

Compound Name11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide
PubChem CID86657881
Molecular FormulaC18H31BrN2O2
Molecular Weight387.36 g/mol
Exact Mass386.16
IUPAC Name11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide
SMILESC=CC(=O)OCCCCCCCCCCCn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C18H31N2O2.BrH/c1-3-18(21)22-16-12-10-8-6-4-5-7-9-11-13-20-15-14-19(2)17-20;/h3,14-15,17H,1,4-13,16H2,2H3;1H/q+1;/p-1
InChIKeyKGKVAHMKXCLTOV-UHFFFAOYSA-M
XLogP0.56
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 50.56
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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Related Compounds

ethyl (Z)-3-imidazol-1-ylprop-2-enoate
CID 46176790
Carbethoxyhexyl Imidazole
CID 12870393
1-[6-(Acryloyloxy)hexyl]-3-ethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 129829360
4-(1h-Imidazole-1-yl) butyl-methacrylate
CID 58870913
1-(6-Acryloyloxyhexyl)-3-methyl imidazolium bromide
CID 87382879
1-(3-Acryloyloxypropyl)-3-methylimidazolium bromide
CID 129851627
8-(3-Butylimidazol-1-ium-1-yl)octyl 2-methylprop-2-enoate;2,2,3,3,4,4,4-heptafluorobutanoate
CID 140123803
6-(3-Ethylimidazol-1-ium-1-yl)hexyl 2-methylprop-2-enoate;2,2,2-trifluoroacetate
CID 140123812
6-(3-Ethylimidazol-1-ium-1-yl)hexyl 2-methylprop-2-enoate;2,2,3,3,4,4,4-heptafluorobutanoate
CID 140123854
6-(3-Butylimidazol-1-ium-1-yl)hexyl 2-methylprop-2-enoate;2,2,2-trifluoroacetate
CID 140123899
8-(3-Ethylimidazol-1-ium-1-yl)octyl 2-methylprop-2-enoate;2,2,3,3,4,4,4-heptafluorobutanoate
CID 140123906
8-(3-Ethylimidazol-1-ium-1-yl)octyl 2-methylprop-2-enoate;trifluoromethanesulfonate
CID 140123982

Frequently Asked Questions

What is the IUPAC name of 11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide?
The IUPAC name of 11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide (CID 86657881) is 11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide.
What is the SMILES notation for 11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide?
The canonical SMILES for 11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide is C=CC(=O)OCCCCCCCCCCCn1cc[n+](C)c1.[Br-].
What is the InChIKey of 11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide?
The InChIKey is KGKVAHMKXCLTOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H31N2O2.BrH/c1-3-18(21)22-16-12-10-8-6-4-5-7-9-11-13-20-15-14-19(2)17-20;/h3,14-15,17H,1,4-13,16H2,2H3;1H/q+1;/p-1.
What are the key properties of 11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide?
11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide has a molecular weight of 387.36 g/mol, XLogP of 0.56, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methylimidazol-3-ium-1-yl)undecyl prop-2-enoate bromide is sourced from PubChem (CID 86657881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).