7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium

C35H47N2O2+ — CID 123623531

IUPAC7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium
SMILESCCC(c1ccc(-c2ncc[n+]3c2-c2ccccc2C(C)(CC)C3(C)COC(C)=CC(C)OC)cc1)C(C)C
InChIInChI=1S/C35H47N2O2/c1-10-29(24(3)4)27-16-18-28(19-17-27)32-33-30-14-12-13-15-31(30)34(7,11-2)35(8,37(33)21-20-36-32)23-39-26(6)22-25(5)38-9/h12-22,24-25,29H,10-11,23H2,1-9H3/q+1
InChIKeyHWFWGRAAEDTMLO-UHFFFAOYSA-N
MW527.77 g/mol
LogP8.20
Rot. Bonds10

About 7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium

7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium (PubChem CID 123623531) has the molecular formula C35H47N2O2+ and a molecular weight of 527.77 g/mol. Its IUPAC name is 7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium.

Molecular Properties

Compound Name7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium
PubChem CID123623531
Molecular FormulaC35H47N2O2+
Molecular Weight527.77 g/mol
Exact Mass527.36
IUPAC Name7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium
SMILESCCC(c1ccc(-c2ncc[n+]3c2-c2ccccc2C(C)(CC)C3(C)COC(C)=CC(C)OC)cc1)C(C)C
InChIInChI=1S/C35H47N2O2/c1-10-29(24(3)4)27-16-18-28(19-17-27)32-33-30-14-12-13-15-31(30)34(7,11-2)35(8,37(33)21-20-36-32)23-39-26(6)22-25(5)38-9/h12-22,24-25,29H,10-11,23H2,1-9H3/q+1
InChIKeyHWFWGRAAEDTMLO-UHFFFAOYSA-N
XLogP8.20
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.77
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[3-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]cyclobut-2-en-1-yl]phenyl]-3-methylpyridine
CID 135213088
5-[4-(2-methylpentan-3-yl)phenyl]pyrimidin-2-amine
CID 145116253
7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium
CID 123917065
2-ethoxy-4-methoxypent-2-ene
CID 123609081
1-[4-[4-(2-methylpentan-3-yl)phenyl]phenyl]ethanone
CID 70849693
1-methyl-4-[(3R)-2-methylpentan-3-yl]benzene
CID 176819628
1,3-diphenyl-2-propoxybenzene;1-(2-methylpentan-3-yl)-4-(2-methylpropyl)benzene
CID 143952428
[(E,2R)-4-ethoxypent-3-en-2-yl]benzene
CID 59915630
4-(4-methylhexan-3-yl)phenol
CID 123259382
4-(4-phenylphenyl)hexan-3-ol
CID 175539403
2-methoxy-1-(4-phenylphenyl)butan-1-ol
CID 116710860
8,8-diethyl-10-(4-methoxypent-3-en-2-yloxy)-10-methyl-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12,14,16,18-octaene
CID 91055532

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium?
The IUPAC name of 7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium (CID 123623531) is 7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium.
What is the SMILES notation for 7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium?
The canonical SMILES for 7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium is CCC(c1ccc(-c2ncc[n+]3c2-c2ccccc2C(C)(CC)C3(C)COC(C)=CC(C)OC)cc1)C(C)C.
What is the InChIKey of 7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium?
The InChIKey is HWFWGRAAEDTMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N2O2/c1-10-29(24(3)4)27-16-18-28(19-17-27)32-33-30-14-12-13-15-31(30)34(7,11-2)35(8,37(33)21-20-36-32)23-39-26(6)22-25(5)38-9/h12-22,24-25,29H,10-11,23H2,1-9H3/q+1.
What are the key properties of 7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium?
7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium has a molecular weight of 527.77 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium is sourced from PubChem (CID 123623531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).