4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate

C22H39BF4N2O2 — CID 174585990

IUPAC4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate
SMILESC=C(C)C(=O)OC(C)CC(CCCCCCCCCC)n1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C22H39N2O2.BF4/c1-6-7-8-9-10-11-12-13-14-21(24-16-15-23(5)18-24)17-20(4)26-22(25)19(2)3;2-1(3,4)5/h15-16,18,20-21H,2,6-14,17H2,1,3-5H3;/q+1;-1
InChIKeyCLIGAYFBZZIVLW-UHFFFAOYSA-N
MW450.37 g/mol
LogP6.58
Rot. Bonds14

About 4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate

4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate (PubChem CID 174585990) has the molecular formula C22H39BF4N2O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate.

Molecular Properties

Compound Name4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate
PubChem CID174585990
Molecular FormulaC22H39BF4N2O2
Molecular Weight450.37 g/mol
Exact Mass450.30
IUPAC Name4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate
SMILESC=C(C)C(=O)OC(C)CC(CCCCCCCCCC)n1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C22H39N2O2.BF4/c1-6-7-8-9-10-11-12-13-14-21(24-16-15-23(5)18-24)17-20(4)26-22(25)19(2)3;2-1(3,4)5/h15-16,18,20-21H,2,6-14,17H2,1,3-5H3;/q+1;-1
InChIKeyCLIGAYFBZZIVLW-UHFFFAOYSA-N
XLogP6.58
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
CID 174423729
1-heptan-2-yl-3-methylimidazol-3-ium
CID 170714880
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
1-(1-bromododecyl)-3-methylimidazol-3-ium
CID 142708661
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1-(3-methylimidazol-3-ium-1-yl)butyl acetate
CID 175074173
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium
CID 19965790

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate?
The IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate (CID 174585990) is 4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate.
What is the SMILES notation for 4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate?
The canonical SMILES for 4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate is C=C(C)C(=O)OC(C)CC(CCCCCCCCCC)n1cc[n+](C)c1.F[B-](F)(F)F.
What is the InChIKey of 4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate?
The InChIKey is CLIGAYFBZZIVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N2O2.BF4/c1-6-7-8-9-10-11-12-13-14-21(24-16-15-23(5)18-24)17-20(4)26-22(25)19(2)3;2-1(3,4)5/h15-16,18,20-21H,2,6-14,17H2,1,3-5H3;/q+1;-1.
What are the key properties of 4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate?
4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate has a molecular weight of 450.37 g/mol, XLogP of 6.58, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate is sourced from PubChem (CID 174585990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).