6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium

C29H29N2+ — CID 123925570

IUPAC6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium
SMILESCCC1(CC)C(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3ccccc3)c[n+]21
InChIInChI=1S/C29H29N2/c1-4-29(5-2)21(3)24-18-12-13-19-25(24)28-27(23-16-10-7-11-17-23)30-26(20-31(28)29)22-14-8-6-9-15-22/h6-21H,4-5H2,1-3H3/q+1
InChIKeyCGCWYKGNWFCRJO-UHFFFAOYSA-N
MW405.57 g/mol
LogP7.00
Rot. Bonds4

About 6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium

6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium (PubChem CID 123925570) has the molecular formula C29H29N2+ and a molecular weight of 405.57 g/mol. Its IUPAC name is 6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium.

Molecular Properties

Compound Name6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium
PubChem CID123925570
Molecular FormulaC29H29N2+
Molecular Weight405.57 g/mol
Exact Mass405.23
IUPAC Name6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium
SMILESCCC1(CC)C(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3ccccc3)c[n+]21
InChIInChI=1S/C29H29N2/c1-4-29(5-2)21(3)24-18-12-13-19-25(24)28-27(23-16-10-7-11-17-23)30-26(20-31(28)29)22-14-8-6-9-15-22/h6-21H,4-5H2,1-3H3/q+1
InChIKeyCGCWYKGNWFCRJO-UHFFFAOYSA-N
XLogP7.00
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium
CID 91273331
7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium
CID 123956223
1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium
CID 58991462
5-(3,5-difluorophenyl)-1-methyl-2-(2-methylphenyl)-3-phenylpyrazin-1-ium
CID 58991387
4,23-diphenyl-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23-dodecaene
CID 164778968
2,2-difluoro-3-methyl-3H-inden-1-one
CID 130383048
2-(9,9-diethylfluoren-2-yl)-4,6-diphenylpyridine
CID 102582737
7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium
CID 123917065
6-methyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinazoline
CID 102255496
19-ethyl-10-phenyl-9-aza-19-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2,4,6,8(20),9,11,13,15,17-decaene
CID 132528900
1-methyl-3,5-diphenylpyrazin-1-ium perchlorate
CID 12065475
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

Frequently Asked Questions

What is the IUPAC name of 6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium?
The IUPAC name of 6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium (CID 123925570) is 6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium.
What is the SMILES notation for 6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium?
The canonical SMILES for 6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium is CCC1(CC)C(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3ccccc3)c[n+]21.
What is the InChIKey of 6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium?
The InChIKey is CGCWYKGNWFCRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2/c1-4-29(5-2)21(3)24-18-12-13-19-25(24)28-27(23-16-10-7-11-17-23)30-26(20-31(28)29)22-14-8-6-9-15-22/h6-21H,4-5H2,1-3H3/q+1.
What are the key properties of 6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium?
6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium has a molecular weight of 405.57 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium is sourced from PubChem (CID 123925570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).