3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium

C23H22N+ — CID 123384672

IUPAC3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium
SMILESCCc1ccccc1-c1c2ccc3ccccc3c2cc[n+]1CC
InChIInChI=1S/C23H22N/c1-3-17-9-5-8-12-20(17)23-22-14-13-18-10-6-7-11-19(18)21(22)15-16-24(23)4-2/h5-16H,3-4H2,1-2H3/q+1
InChIKeyBUWXCAVFUARIRN-UHFFFAOYSA-N
MW312.44 g/mol
LogP5.53
Rot. Bonds3

About 3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium

3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium (PubChem CID 123384672) has the molecular formula C23H22N+ and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium
PubChem CID123384672
Molecular FormulaC23H22N+
Molecular Weight312.44 g/mol
Exact Mass312.17
IUPAC Name3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium
SMILESCCc1ccccc1-c1c2ccc3ccccc3c2cc[n+]1CC
InChIInChI=1S/C23H22N/c1-3-17-9-5-8-12-20(17)23-22-14-13-18-10-6-7-11-19(18)21(22)15-16-24(23)4-2/h5-16H,3-4H2,1-2H3/q+1
InChIKeyBUWXCAVFUARIRN-UHFFFAOYSA-N
XLogP5.53
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.44
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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ethene;picene
CID 175286520
acetic acid;chrysene
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sodium;1-ethylnaphthalene;hydride
CID 174300793
3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride
CID 69382353
10-ethylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 90794519
1-(4-tert-butylphenyl)phenanthrene
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1-ethylnaphthalene;1-phenylnaphthalene
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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium?
The IUPAC name of 3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium (CID 123384672) is 3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium.
What is the SMILES notation for 3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium?
The canonical SMILES for 3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium is CCc1ccccc1-c1c2ccc3ccccc3c2cc[n+]1CC.
What is the InChIKey of 3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium?
The InChIKey is BUWXCAVFUARIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N/c1-3-17-9-5-8-12-20(17)23-22-14-13-18-10-6-7-11-19(18)21(22)15-16-24(23)4-2/h5-16H,3-4H2,1-2H3/q+1.
What are the key properties of 3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium?
3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium has a molecular weight of 312.44 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2-ethylphenyl)benzo[f]isoquinolin-3-ium is sourced from PubChem (CID 123384672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).