5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium

C28H31F2N2+ — CID 123441810

IUPAC5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium
SMILESCCC1(C)c2cc(F)ccc2[N+]2(C)c3ccccc3N(c3ccc(F)cc3)C2C1(C)CC
InChIInChI=1S/C28H31F2N2/c1-6-27(3)22-18-20(30)14-17-24(22)32(5)25-11-9-8-10-23(25)31(26(32)28(27,4)7-2)21-15-12-19(29)13-16-21/h8-18,26H,6-7H2,1-5H3/q+1
InChIKeyLFZRNFMDWRYSSO-UHFFFAOYSA-N
MW433.57 g/mol
LogP7.81
Rot. Bonds3

About 5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium

5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium (PubChem CID 123441810) has the molecular formula C28H31F2N2+ and a molecular weight of 433.57 g/mol. Its IUPAC name is 5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium.

Molecular Properties

Compound Name5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium
PubChem CID123441810
Molecular FormulaC28H31F2N2+
Molecular Weight433.57 g/mol
Exact Mass433.24
IUPAC Name5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium
SMILESCCC1(C)c2cc(F)ccc2[N+]2(C)c3ccccc3N(c3ccc(F)cc3)C2C1(C)CC
InChIInChI=1S/C28H31F2N2/c1-6-27(3)22-18-20(30)14-17-24(22)32(5)25-11-9-8-10-23(25)31(26(32)28(27,4)7-2)21-15-12-19(29)13-16-21/h8-18,26H,6-7H2,1-5H3/q+1
InChIKeyLFZRNFMDWRYSSO-UHFFFAOYSA-N
XLogP7.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium?
The IUPAC name of 5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium (CID 123441810) is 5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium.
What is the SMILES notation for 5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium?
The canonical SMILES for 5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium is CCC1(C)c2cc(F)ccc2[N+]2(C)c3ccccc3N(c3ccc(F)cc3)C2C1(C)CC.
What is the InChIKey of 5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium?
The InChIKey is LFZRNFMDWRYSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N2/c1-6-27(3)22-18-20(30)14-17-24(22)32(5)25-11-9-8-10-23(25)31(26(32)28(27,4)7-2)21-15-12-19(29)13-16-21/h8-18,26H,6-7H2,1-5H3/q+1.
What are the key properties of 5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium?
5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium has a molecular weight of 433.57 g/mol, XLogP of 7.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-fluoro-7-(4-fluorophenyl)-5,6,12-trimethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium is sourced from PubChem (CID 123441810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).