5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium

C35H34N2+2 — CID 170200643

IUPAC5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
SMILESC=CCC1C(CCc2ccccc2-c2ccc(C)c[n+]2C)c2ccccc2-c2c3ccccc3cc[n+]21
InChIInChI=1S/C35H34N2/c1-4-11-34-31(20-19-26-12-5-7-14-28(26)33-21-18-25(2)24-36(33)3)30-16-9-10-17-32(30)35-29-15-8-6-13-27(29)22-23-37(34)35/h4-10,12-18,21-24,31,34H,1,11,19-20H2,2-3H3/q+2
InChIKeyXYGFMKUXZVPEKU-UHFFFAOYSA-N
MW482.67 g/mol
LogP7.44
Rot. Bonds6

About 5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium

5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 170200643) has the molecular formula C35H34N2+2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
PubChem CID170200643
Molecular FormulaC35H34N2+2
Molecular Weight482.67 g/mol
Exact Mass482.27
IUPAC Name5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
SMILESC=CCC1C(CCc2ccccc2-c2ccc(C)c[n+]2C)c2ccccc2-c2c3ccccc3cc[n+]21
InChIInChI=1S/C35H34N2/c1-4-11-34-31(20-19-26-12-5-7-14-28(26)33-21-18-25(2)24-36(33)3)30-16-9-10-17-32(30)35-29-15-8-6-13-27(29)22-23-37(34)35/h4-10,12-18,21-24,31,34H,1,11,19-20H2,2-3H3/q+2
InChIKeyXYGFMKUXZVPEKU-UHFFFAOYSA-N
XLogP7.44
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
The IUPAC name of 5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium (CID 170200643) is 5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium is C=CCC1C(CCc2ccccc2-c2ccc(C)c[n+]2C)c2ccccc2-c2c3ccccc3cc[n+]21.
What is the InChIKey of 5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
The InChIKey is XYGFMKUXZVPEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2/c1-4-11-34-31(20-19-26-12-5-7-14-28(26)33-21-18-25(2)24-36(33)3)30-16-9-10-17-32(30)35-29-15-8-6-13-27(29)22-23-37(34)35/h4-10,12-18,21-24,31,34H,1,11,19-20H2,2-3H3/q+2.
What are the key properties of 5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 482.67 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6-prop-2-enyl-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 170200643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).