8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium

C28H28N+ — CID 90962561

IUPAC8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium
SMILESCCC1(CC)CCc2ccccc2-c2c3ccccc3c(-c3ccccc3)c[n+]21
InChIInChI=1S/C28H28N/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/h5-17,20H,3-4,18-19H2,1-2H3/q+1
InChIKeyRDFMYICWVKNGLZ-UHFFFAOYSA-N
MW378.54 g/mol
LogP6.92
Rot. Bonds3

About 8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium

8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium (PubChem CID 90962561) has the molecular formula C28H28N+ and a molecular weight of 378.54 g/mol. Its IUPAC name is 8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium.

Molecular Properties

Compound Name8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium
PubChem CID90962561
Molecular FormulaC28H28N+
Molecular Weight378.54 g/mol
Exact Mass378.22
IUPAC Name8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium
SMILESCCC1(CC)CCc2ccccc2-c2c3ccccc3c(-c3ccccc3)c[n+]21
InChIInChI=1S/C28H28N/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/h5-17,20H,3-4,18-19H2,1-2H3/q+1
InChIKeyRDFMYICWVKNGLZ-UHFFFAOYSA-N
XLogP6.92
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 56.92
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

8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium
CID 123627988
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
2-methyl-1-(2-methylphenyl)-4-phenylisoquinolin-2-ium
CID 153369780
2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine
CID 3600714
3-(2,6-dimethylphenyl)-6,6-diethyl-7H-benzo[a]quinolizin-5-ium
CID 123959136
1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 3797415
9,10-dihydrophenanthrene;phenanthrene
CID 159340402
(2S)-2-ethyl-2-fluoro-3,4-dihydronaphthalen-1-one
CID 10774110
2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 11344499
5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123569955
2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123959980
CID 123594591
CID 123594591

Frequently Asked Questions

What is the IUPAC name of 8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium?
The IUPAC name of 8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium (CID 90962561) is 8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium.
What is the SMILES notation for 8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium?
The canonical SMILES for 8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium is CCC1(CC)CCc2ccccc2-c2c3ccccc3c(-c3ccccc3)c[n+]21.
What is the InChIKey of 8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium?
The InChIKey is RDFMYICWVKNGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N/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/h5-17,20H,3-4,18-19H2,1-2H3/q+1.
What are the key properties of 8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium?
8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium has a molecular weight of 378.54 g/mol, XLogP of 6.92, 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-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium is sourced from PubChem (CID 90962561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).