2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride

C29H34Cl3F11N2 — CID 167569046

IUPAC2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCn1cc[n+](Cc2c(Cl)cccc2Cl)c1C1CC1.[Cl-]
InChIInChI=1S/C29H34Cl2F11N2.ClH/c30-22-11-10-12-23(31)21(22)19-44-18-17-43(24(44)20-13-14-20)16-9-7-5-3-1-2-4-6-8-15-25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)42;/h10-12,17-18,20H,1-9,13-16,19H2;1H/q+1;/p-1
InChIKeyVVCZNMPULKWSKR-UHFFFAOYSA-M
MW725.94 g/mol
LogP8.02
Rot. Bonds18

About 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride

2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride (PubChem CID 167569046) has the molecular formula C29H34Cl3F11N2 and a molecular weight of 725.94 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride.

Molecular Properties

Compound Name2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride
PubChem CID167569046
Molecular FormulaC29H34Cl3F11N2
Molecular Weight725.94 g/mol
Exact Mass724.16
IUPAC Name2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCn1cc[n+](Cc2c(Cl)cccc2Cl)c1C1CC1.[Cl-]
InChIInChI=1S/C29H34Cl2F11N2.ClH/c30-22-11-10-12-23(31)21(22)19-44-18-17-43(24(44)20-13-14-20)16-9-7-5-3-1-2-4-6-8-15-25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)42;/h10-12,17-18,20H,1-9,13-16,19H2;1H/q+1;/p-1
InChIKeyVVCZNMPULKWSKR-UHFFFAOYSA-M
XLogP8.02
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.94
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)imidazol-1-ium
CID 164834558
1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride
CID 167685912
1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium
CID 164834574
2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide
CID 167659014
1-cyclohexyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)imidazol-3-ium
CID 87213330
1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide
CID 87280069
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane
CID 15528996
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(2,2,4,4-tetramethylpentyl)imidazol-1-ium
CID 174269412
1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(12,12,13,13,14,14,14-heptafluorotetradecyl)imidazol-1-ium bromide
CID 167661201

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride?
The IUPAC name of 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride (CID 167569046) is 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride.
What is the SMILES notation for 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride?
The canonical SMILES for 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCn1cc[n+](Cc2c(Cl)cccc2Cl)c1C1CC1.[Cl-].
What is the InChIKey of 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride?
The InChIKey is VVCZNMPULKWSKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H34Cl2F11N2.ClH/c30-22-11-10-12-23(31)21(22)19-44-18-17-43(24(44)20-13-14-20)16-9-7-5-3-1-2-4-6-8-15-25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)42;/h10-12,17-18,20H,1-9,13-16,19H2;1H/q+1;/p-1.
What are the key properties of 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride?
2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride has a molecular weight of 725.94 g/mol, XLogP of 8.02, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium chloride is sourced from PubChem (CID 167569046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).