5,6-diethyl-3-fluoro-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium

C23H30FN2+ — CID 123848498

IUPAC5,6-diethyl-3-fluoro-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium
SMILESCCC1(C)c2cc(F)ccc2[N+]2(C)c3ccccc3N(C)C2C1(C)CC
InChIInChI=1S/C23H30FN2/c1-7-22(3)17-15-16(24)13-14-19(17)26(6)20-12-10-9-11-18(20)25(5)21(26)23(22,4)8-2/h9-15,21H,7-8H2,1-6H3/q+1
InChIKeyWEARASJWUHFLNA-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.97
Rot. Bonds2

About 5,6-diethyl-3-fluoro-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium

5,6-diethyl-3-fluoro-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium (PubChem CID 123848498) has the molecular formula C23H30FN2+ and a molecular weight of 353.51 g/mol. Its IUPAC name is 5,6-diethyl-3-fluoro-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium.

Molecular Properties

Compound Name5,6-diethyl-3-fluoro-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium
PubChem CID123848498
Molecular FormulaC23H30FN2+
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name5,6-diethyl-3-fluoro-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium
SMILESCCC1(C)c2cc(F)ccc2[N+]2(C)c3ccccc3N(C)C2C1(C)CC
InChIInChI=1S/C23H30FN2/c1-7-22(3)17-15-16(24)13-14-19(17)26(6)20-12-10-9-11-18(20)25(5)21(26)23(22,4)8-2/h9-15,21H,7-8H2,1-6H3/q+1
InChIKeyWEARASJWUHFLNA-UHFFFAOYSA-N
XLogP5.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.97
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-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium?
The IUPAC name of 5,6-diethyl-3-fluoro-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium (CID 123848498) is 5,6-diethyl-3-fluoro-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium.
What is the SMILES notation for 5,6-diethyl-3-fluoro-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium?
The canonical SMILES for 5,6-diethyl-3-fluoro-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium is CCC1(C)c2cc(F)ccc2[N+]2(C)c3ccccc3N(C)C2C1(C)CC.
What is the InChIKey of 5,6-diethyl-3-fluoro-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium?
The InChIKey is WEARASJWUHFLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN2/c1-7-22(3)17-15-16(24)13-14-19(17)26(6)20-12-10-9-11-18(20)25(5)21(26)23(22,4)8-2/h9-15,21H,7-8H2,1-6H3/q+1.
What are the key properties of 5,6-diethyl-3-fluoro-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium?
5,6-diethyl-3-fluoro-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium has a molecular weight of 353.51 g/mol, XLogP of 5.97, 2 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-5,6,7,12-tetramethyl-6aH-benzimidazolo[1,2-a]quinolin-12-ium is sourced from PubChem (CID 123848498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).