1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium

C64H95F13N12+6 — CID 157170175

IUPAC1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium
SMILESC=CCn1cc[n+](C)c1.C=CCn1cc[n+](CC=C)c1.CCCCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCC[n+]1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.C[n+]1ccn(Cc2ccccc2)c1
InChIInChI=1S/C15H16F13N2.C12H23N2.C11H13N2.C10H19N2.C9H13N2.C7H11N2/c1-2-3-5-29-7-8-30(9-29)6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28;1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-3-4-5-6-7-12-9-8-11(2)10-12;1-3-5-10-7-8-11(9-10)6-4-2;1-3-4-9-6-5-8(2)7-9/h7-9H,2-6H2,1H3;10-12H,3-9H2,1-2H3;2-8,10H,9H2,1H3;8-10H,3-7H2,1-2H3;3-4,7-9H,1-2,5-6H2;3,5-7H,1,4H2,2H3/q6*+1
InChIKeyANJHUVRTYJPZDT-UHFFFAOYSA-N
MW1279.52 g/mol
LogP13.28
Rot. Bonds30

About 1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium

1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium (PubChem CID 157170175) has the molecular formula C64H95F13N12+6 and a molecular weight of 1279.52 g/mol. Its IUPAC name is 1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium
PubChem CID157170175
Molecular FormulaC64H95F13N12+6
Molecular Weight1279.52 g/mol
Exact Mass1278.76
IUPAC Name1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium
SMILESC=CCn1cc[n+](C)c1.C=CCn1cc[n+](CC=C)c1.CCCCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCC[n+]1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.C[n+]1ccn(Cc2ccccc2)c1
InChIInChI=1S/C15H16F13N2.C12H23N2.C11H13N2.C10H19N2.C9H13N2.C7H11N2/c1-2-3-5-29-7-8-30(9-29)6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28;1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-3-4-5-6-7-12-9-8-11(2)10-12;1-3-5-10-7-8-11(9-10)6-4-2;1-3-4-9-6-5-8(2)7-9/h7-9H,2-6H2,1H3;10-12H,3-9H2,1-2H3;2-8,10H,9H2,1H3;8-10H,3-7H2,1-2H3;3-4,7-9H,1-2,5-6H2;3,5-7H,1,4H2,2H3/q6*+1
InChIKeyANJHUVRTYJPZDT-UHFFFAOYSA-N
XLogP13.28
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.52
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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 1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium?
The IUPAC name of 1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium (CID 157170175) is 1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium?
The canonical SMILES for 1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium is C=CCn1cc[n+](C)c1.C=CCn1cc[n+](CC=C)c1.CCCCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.CCCC[n+]1ccn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.C[n+]1ccn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium?
The InChIKey is ANJHUVRTYJPZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F13N2.C12H23N2.C11H13N2.C10H19N2.C9H13N2.C7H11N2/c1-2-3-5-29-7-8-30(9-29)6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28;1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-3-4-5-6-7-12-9-8-11(2)10-12;1-3-5-10-7-8-11(9-10)6-4-2;1-3-4-9-6-5-8(2)7-9/h7-9H,2-6H2,1H3;10-12H,3-9H2,1-2H3;2-8,10H,9H2,1H3;8-10H,3-7H2,1-2H3;3-4,7-9H,1-2,5-6H2;3,5-7H,1,4H2,2H3/q6*+1.
What are the key properties of 1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium?
1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium has a molecular weight of 1279.52 g/mol, XLogP of 13.28, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylimidazol-3-ium;1,3-bis(prop-2-enyl)imidazol-1-ium;1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium;1-methyl-3-prop-2-enylimidazol-1-ium is sourced from PubChem (CID 157170175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).