8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium

C28H26N+ — CID 123627988

IUPAC8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium
SMILESCCC1(CC)C=Cc2ccccc2-c2c3ccccc3c(-c3ccccc3)c[n+]21
InChIInChI=1S/C28H26N/c1-3-28(4-2)19-18-22-14-8-9-15-23(22)27-25-17-11-10-16-24(25)26(20-29(27)28)21-12-6-5-7-13-21/h5-20H,3-4H2,1-2H3/q+1
InChIKeyZJISVCQESZWBLA-UHFFFAOYSA-N
MW376.52 g/mol
LogP7.00
Rot. Bonds3

About 8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium

8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium (PubChem CID 123627988) has the molecular formula C28H26N+ and a molecular weight of 376.52 g/mol. Its IUPAC name is 8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium.

Molecular Properties

Compound Name8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium
PubChem CID123627988
Molecular FormulaC28H26N+
Molecular Weight376.52 g/mol
Exact Mass376.21
IUPAC Name8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium
SMILESCCC1(CC)C=Cc2ccccc2-c2c3ccccc3c(-c3ccccc3)c[n+]21
InChIInChI=1S/C28H26N/c1-3-28(4-2)19-18-22-14-8-9-15-23(22)27-25-17-11-10-16-24(25)26(20-29(27)28)21-12-6-5-7-13-21/h5-20H,3-4H2,1-2H3/q+1
InChIKeyZJISVCQESZWBLA-UHFFFAOYSA-N
XLogP7.00
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium
CID 123918069
8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium
CID 90962561
2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene
CID 123331717
10,10-diethyl-14,14,16,16-tetramethyl-11-azoniatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,8,12,17-heptaene
CID 123891970
2-methyl-1-(2-methylphenyl)-4-phenylisoquinolin-2-ium
CID 153369780
1-ethyl-4-(2-phenylphenyl)benzene;sulfane
CID 160558702
9,10-bis[2-(4-phenylphenyl)phenyl]anthracene
CID 59090311
9-(2-phenylphenyl)-10-[10-(2-phenylphenyl)anthracen-9-yl]anthracene
CID 21043381
9-[2-(4-phenylphenyl)phenyl]-10-[4-(4-phenylphenyl)phenyl]anthracene
CID 144568797
ethane;1-(4-ethylphenyl)naphthalene
CID 143262541
9-phenyl-10-[10-[4-(2-phenylphenyl)phenyl]anthracen-9-yl]anthracene
CID 140825339
1-propylazulene
CID 10397225

Frequently Asked Questions

What is the IUPAC name of 8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium?
The IUPAC name of 8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium (CID 123627988) is 8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium.
What is the SMILES notation for 8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium?
The canonical SMILES for 8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium is CCC1(CC)C=Cc2ccccc2-c2c3ccccc3c(-c3ccccc3)c[n+]21.
What is the InChIKey of 8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium?
The InChIKey is ZJISVCQESZWBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N/c1-3-28(4-2)19-18-22-14-8-9-15-23(22)27-25-17-11-10-16-24(25)26(20-29(27)28)21-12-6-5-7-13-21/h5-20H,3-4H2,1-2H3/q+1.
What are the key properties of 8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium?
8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium has a molecular weight of 376.52 g/mol, XLogP of 7.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium is sourced from PubChem (CID 123627988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).