1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium

C47H34F51N2O3+ — CID 102325707

About 1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium

1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium (PubChem CID 102325707) has the molecular formula C47H34F51N2O3+ and a molecular weight of 1643.70 g/mol. Its IUPAC name is 1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium.

Molecular Properties

• Compound Name: 1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium
• PubChem CID: 102325707
• Molecular Formula: C47H34F51N2O3+
• Molecular Weight: 1643.70 g/mol
• Exact Mass: 1643.17
• IUPAC Name: 1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium
• SMILES: C[n+]1ccn(Cc2cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)c1
• InChI: InChI=1S/C47H34F51N2O3/c1-99-11-12-100(19-99)18-20-16-21(101-13-5-2-8-24(48,49)27(54,55)30(60,61)33(66,67)36(72,73)39(78,79)42(84,85)45(90,91)92)23(103-15-7-4-10-26(52,53)29(58,59)32(64,65)35(70,71)38(76,77)41(82,83)44(88,89)47(96,97)98)22(17-20)102-14-6-3-9-25(50,51)28(56,57)31(62,63)34(68,69)37(74,75)40(80,81)43(86,87)46(93,94)95/h11-12,16-17,19H,2-10,13-15,18H2,1H3/q+1
• InChIKey: DTJYJOOPFITLTH-UHFFFAOYSA-N
• XLogP: 21.04
• TPSA: 36.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 38
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1643.70
LogP ≤ 5	21.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium?

The IUPAC name of 1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium (CID 102325707) is 1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium.

What is the SMILES notation for 1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium?

The canonical SMILES for 1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium is C[n+]1ccn(Cc2cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)c1.

What is the InChIKey of 1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium?

The InChIKey is DTJYJOOPFITLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34F51N2O3/c1-99-11-12-100(19-99)18-20-16-21(101-13-5-2-8-24(48,49)27(54,55)30(60,61)33(66,67)36(72,73)39(78,79)42(84,85)45(90,91)92)23(103-15-7-4-10-26(52,53)29(58,59)32(64,65)35(70,71)38(76,77)41(82,83)44(88,89)47(96,97)98)22(17-20)102-14-6-3-9-25(50,51)28(56,57)31(62,63)34(68,69)37(74,75)40(80,81)43(86,87)46(93,94)95/h11-12,16-17,19H,2-10,13-15,18H2,1H3/q+1.

What are the key properties of 1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium?

1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium has a molecular weight of 1643.70 g/mol, XLogP of 21.04, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium is sourced from PubChem (CID 102325707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).