5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium

C24H28N+ — CID 123569955

IUPAC5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
SMILESCCC1(CC)c2ccccc2-c2c3ccccc3cc[n+]2C1(C)CC
InChIInChI=1S/C24H28N/c1-5-23(4)24(6-2,7-3)21-15-11-10-14-20(21)22-19-13-9-8-12-18(19)16-17-25(22)23/h8-17H,5-7H2,1-4H3/q+1
InChIKeyXDOCVGBAHGOBQH-UHFFFAOYSA-N
MW330.50 g/mol
LogP5.99
Rot. Bonds3

About 5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium

5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 123569955) has the molecular formula C24H28N+ and a molecular weight of 330.50 g/mol. Its IUPAC name is 5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
PubChem CID123569955
Molecular FormulaC24H28N+
Molecular Weight330.50 g/mol
Exact Mass330.22
IUPAC Name5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
SMILESCCC1(CC)c2ccccc2-c2c3ccccc3cc[n+]2C1(C)CC
InChIInChI=1S/C24H28N/c1-5-23(4)24(6-2,7-3)21-15-11-10-14-20(21)22-19-13-9-8-12-18(19)16-17-25(22)23/h8-17H,5-7H2,1-4H3/q+1
InChIKeyXDOCVGBAHGOBQH-UHFFFAOYSA-N
XLogP5.99
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.50
LogP ≤ 55.99
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

12,13-diethyl-12,13-dimethyl-14-azoniaheptacyclo[20.3.1.120,24.02,19.04,17.05,14.06,11]heptacosa-2(19),3,5(14),6,8,10,15,17-octaene
CID 123908540
8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium
CID 123918069
CID 123594591
CID 123594591
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
3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine
CID 123498858
trimethyl-(2'-methylspiro[isoindolo[1,2-a]isoquinolin-7-ium-8,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl)silane
CID 140710790
6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123519733
2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123959980
9-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-8,9-diethyl-8-methylisoquinolino[2,1-c]quinazolin-7-ium
CID 123286188
12-cyclopropyl-8-ethyl-13-azoniapentacyclo[11.8.0.02,7.08,11.016,21]henicosa-1(13),2,4,6,9,14,16,18,20-nonaene
CID 123548244
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
16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene
CID 123266787

Frequently Asked Questions

What is the IUPAC name of 5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium?
The IUPAC name of 5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium (CID 123569955) is 5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium is CCC1(CC)c2ccccc2-c2c3ccccc3cc[n+]2C1(C)CC.
What is the InChIKey of 5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium?
The InChIKey is XDOCVGBAHGOBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N/c1-5-23(4)24(6-2,7-3)21-15-11-10-14-20(21)22-19-13-9-8-12-18(19)16-17-25(22)23/h8-17H,5-7H2,1-4H3/q+1.
What are the key properties of 5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium?
5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 330.50 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 123569955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).