8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium

C22H22N+ — CID 123918069

IUPAC8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium
SMILESCCC1(CC)C=Cc2ccccc2-c2c3ccccc3cc[n+]21
InChIInChI=1S/C22H22N/c1-3-22(4-2)15-13-17-9-5-7-11-19(17)21-20-12-8-6-10-18(20)14-16-23(21)22/h5-16H,3-4H2,1-2H3/q+1
InChIKeyJEPFGAQWQBBVRE-UHFFFAOYSA-N
MW300.43 g/mol
LogP5.34
Rot. Bonds2

About 8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium

8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium (PubChem CID 123918069) has the molecular formula C22H22N+ and a molecular weight of 300.43 g/mol. Its IUPAC name is 8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium.

Molecular Properties

Compound Name8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium
PubChem CID123918069
Molecular FormulaC22H22N+
Molecular Weight300.43 g/mol
Exact Mass300.17
IUPAC Name8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium
SMILESCCC1(CC)C=Cc2ccccc2-c2c3ccccc3cc[n+]21
InChIInChI=1S/C22H22N/c1-3-22(4-2)15-13-17-9-5-7-11-19(17)21-20-12-8-6-10-18(20)14-16-23(21)22/h5-16H,3-4H2,1-2H3/q+1
InChIKeyJEPFGAQWQBBVRE-UHFFFAOYSA-N
XLogP5.34
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.43
LogP ≤ 55.34
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-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium
CID 123584763
8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium
CID 123627988
5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123569955
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
CID 123594591
CID 123594591
3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
CID 123953483
2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123959980
2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene
CID 123416790
ethane;2,4,6,8-tetramethyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene
CID 145473337
6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123519733
1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium
CID 138975365
CID 177274568
CID 177274568

Frequently Asked Questions

What is the IUPAC name of 8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium?
The IUPAC name of 8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium (CID 123918069) is 8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium.
What is the SMILES notation for 8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium?
The canonical SMILES for 8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium is CCC1(CC)C=Cc2ccccc2-c2c3ccccc3cc[n+]21.
What is the InChIKey of 8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium?
The InChIKey is JEPFGAQWQBBVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N/c1-3-22(4-2)15-13-17-9-5-7-11-19(17)21-20-12-8-6-10-18(20)14-16-23(21)22/h5-16H,3-4H2,1-2H3/q+1.
What are the key properties of 8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium?
8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium has a molecular weight of 300.43 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium is sourced from PubChem (CID 123918069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).