6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium

C21H22N+ — CID 123727541

IUPAC6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium
SMILESCCC1(CC)Cc2ccccc2-c2ccc3ccccc3[n+]21
InChIInChI=1S/C21H22N/c1-3-21(4-2)15-17-10-5-7-11-18(17)20-14-13-16-9-6-8-12-19(16)22(20)21/h5-14H,3-4,15H2,1-2H3/q+1
InChIKeyCUSXJAPARVXCEN-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.87
Rot. Bonds2

About 6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium

6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium (PubChem CID 123727541) has the molecular formula C21H22N+ and a molecular weight of 288.41 g/mol. Its IUPAC name is 6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium.

Molecular Properties

Compound Name6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium
PubChem CID123727541
Molecular FormulaC21H22N+
Molecular Weight288.41 g/mol
Exact Mass288.17
IUPAC Name6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium
SMILESCCC1(CC)Cc2ccccc2-c2ccc3ccccc3[n+]21
InChIInChI=1S/C21H22N/c1-3-21(4-2)15-17-10-5-7-11-18(17)20-14-13-16-9-6-8-12-19(16)22(20)21/h5-14H,3-4,15H2,1-2H3/q+1
InChIKeyCUSXJAPARVXCEN-UHFFFAOYSA-N
XLogP4.87
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium
CID 123959136
6-ethyl-6-methyl-12-phenyl-5H-benzimidazolo[2,1-a]isoquinolin-7-ium
CID 123166078
8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene
CID 91055532
2,4,6,8-tetramethyl-1-azoniapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene
CID 145473347
12,12-diethyl-5,5,6,7,7,9-hexamethyl-11-methylidene-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 123604445
14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraheptacyclo[13.11.1.11,9.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene
CID 170722185
9,10-dihydrophenanthrene;phenanthrene
CID 159340402
1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane
CID 145473308
1-(2-ethyl-4-ethylidene-3-hydroxy-1,3-dihydronaphthalen-2-yl)ethanone
CID 143503876
2,2-diethyl-4H-naphthalene-1,3-dione
CID 173029100
7H-indolo[1,2-a]quinolin-12-ium
CID 59532580
1-methyl-2-(2,9,9-trimethylfluoren-1-yl)quinolin-1-ium
CID 164787286

Frequently Asked Questions

What is the IUPAC name of 6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium?
The IUPAC name of 6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium (CID 123727541) is 6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium.
What is the SMILES notation for 6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium?
The canonical SMILES for 6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium is CCC1(CC)Cc2ccccc2-c2ccc3ccccc3[n+]21.
What is the InChIKey of 6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium?
The InChIKey is CUSXJAPARVXCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N/c1-3-21(4-2)15-17-10-5-7-11-18(17)20-14-13-16-9-6-8-12-19(16)22(20)21/h5-14H,3-4,15H2,1-2H3/q+1.
What are the key properties of 6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium?
6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium has a molecular weight of 288.41 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium is sourced from PubChem (CID 123727541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).