7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium

C31H33N2+ — CID 123956223

IUPAC7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium
SMILESCCCC(C)C1(CC)C[n+]2cc(-c3ccccc3)nc(-c3ccccc3)c2-c2ccccc21
InChIInChI=1S/C31H33N2/c1-4-14-23(3)31(5-2)22-33-21-28(24-15-8-6-9-16-24)32-29(25-17-10-7-11-18-25)30(33)26-19-12-13-20-27(26)31/h6-13,15-21,23H,4-5,14,22H2,1-3H3/q+1
InChIKeyMACNFEYSPJOYMR-UHFFFAOYSA-N
MW433.62 g/mol
LogP7.47
Rot. Bonds6

About 7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium

7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium (PubChem CID 123956223) has the molecular formula C31H33N2+ and a molecular weight of 433.62 g/mol. Its IUPAC name is 7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium.

Molecular Properties

Compound Name7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium
PubChem CID123956223
Molecular FormulaC31H33N2+
Molecular Weight433.62 g/mol
Exact Mass433.26
IUPAC Name7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium
SMILESCCCC(C)C1(CC)C[n+]2cc(-c3ccccc3)nc(-c3ccccc3)c2-c2ccccc21
InChIInChI=1S/C31H33N2/c1-4-14-23(3)31(5-2)22-33-21-28(24-15-8-6-9-16-24)32-29(25-17-10-7-11-18-25)30(33)26-19-12-13-20-27(26)31/h6-13,15-21,23H,4-5,14,22H2,1-3H3/q+1
InChIKeyMACNFEYSPJOYMR-UHFFFAOYSA-N
XLogP7.47
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 57.47
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-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium
CID 123925570
2-(9,9-diethylfluoren-2-yl)-4,6-diphenylpyridine
CID 102582737
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-(4,6-diphenyl-2-pyridinyl)-5,5-dimethylindeno[1,2-b]pyridine
CID 59747191
5-(3,5-difluorophenyl)-1-methyl-2-(2-methylphenyl)-3-phenylpyrazin-1-ium
CID 58991387
7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium
CID 123917065
8-(5,5-diethylindeno[1,2-b]pyridin-2-yl)-2-[4-[2-(5,5-dimethylindeno[1,2-b]pyridin-8-yl)-5,5-dimethylindeno[1,2-b]pyridin-8-yl]phenyl]-5,5-dimethylindeno[1,2-b]pyridine
CID 59747283
N-pentan-2-yl-2,6-diphenylpyrimidin-4-amine
CID 142806222
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
3,4-diethyl-2-phenyl-5,6-dipropylpyridine
CID 15439664
5,5-dimethyl-2-[2,4,5-tris(5,5-dimethylindeno[1,2-b]pyridin-2-yl)phenyl]indeno[1,2-b]pyridine
CID 59747186
3-bromo-2,6-diphenylpyridine
CID 56839636

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium?
The IUPAC name of 7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium (CID 123956223) is 7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium.
What is the SMILES notation for 7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium?
The canonical SMILES for 7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium is CCCC(C)C1(CC)C[n+]2cc(-c3ccccc3)nc(-c3ccccc3)c2-c2ccccc21.
What is the InChIKey of 7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium?
The InChIKey is MACNFEYSPJOYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N2/c1-4-14-23(3)31(5-2)22-33-21-28(24-15-8-6-9-16-24)32-29(25-17-10-7-11-18-25)30(33)26-19-12-13-20-27(26)31/h6-13,15-21,23H,4-5,14,22H2,1-3H3/q+1.
What are the key properties of 7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium?
7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium has a molecular weight of 433.62 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-7-pentan-2-yl-1,3-diphenyl-6H-pyrazino[2,1-a]isoquinolin-5-ium is sourced from PubChem (CID 123956223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).