1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline

C36H39N2+ — CID 175633954

IUPAC1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline
SMILESCCC(C(C)(C)c1ccccc1-c1nccc2ccccc12)C(C)(C)c1ccccc1-c1cccc[n+]1C
InChIInChI=1S/C36H39N2/c1-7-33(35(2,3)30-20-12-10-18-28(30)32-22-14-15-25-38(32)6)36(4,5)31-21-13-11-19-29(31)34-27-17-9-8-16-26(27)23-24-37-34/h8-25,33H,7H2,1-6H3/q+1
InChIKeyOYWCSIIEHBZGQU-UHFFFAOYSA-N
MW499.72 g/mol
LogP8.67
Rot. Bonds7

About 1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline

1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline (PubChem CID 175633954) has the molecular formula C36H39N2+ and a molecular weight of 499.72 g/mol. Its IUPAC name is 1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline
PubChem CID175633954
Molecular FormulaC36H39N2+
Molecular Weight499.72 g/mol
Exact Mass499.31
IUPAC Name1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline
SMILESCCC(C(C)(C)c1ccccc1-c1nccc2ccccc12)C(C)(C)c1ccccc1-c1cccc[n+]1C
InChIInChI=1S/C36H39N2/c1-7-33(35(2,3)30-20-12-10-18-28(30)32-22-14-15-25-38(32)6)36(4,5)31-21-13-11-19-29(31)34-27-17-9-8-16-26(27)23-24-37-34/h8-25,33H,7H2,1-6H3/q+1
InChIKeyOYWCSIIEHBZGQU-UHFFFAOYSA-N
XLogP8.67
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline with MolForge

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Related Compounds

Azatadine
CID 19861
Lauryl Isoquinolinium Bromide
CID 7132
3-Methylisoquinoline
CID 14306
4-(4-Dimethylaminostyryl)quinoline
CID 668053
Phenanthridine
CID 9189
Cryptocyanin
CID 5351156
3-Phenylisoquinoline
CID 609614
1-Phenylisoquinoline
CID 137882
1-Methylisoquinoline
CID 15592
6,6'-Biquinoline
CID 620711
4,4'-Diphenyl-2,2'-bipyridine
CID 80259
Lauryl isoquinolinium
CID 7133

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline?
The IUPAC name of 1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline (CID 175633954) is 1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline is CCC(C(C)(C)c1ccccc1-c1nccc2ccccc12)C(C)(C)c1ccccc1-c1cccc[n+]1C.
What is the InChIKey of 1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline?
The InChIKey is OYWCSIIEHBZGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N2/c1-7-33(35(2,3)30-20-12-10-18-28(30)32-22-14-15-25-38(32)6)36(4,5)31-21-13-11-19-29(31)34-27-17-9-8-16-26(27)23-24-37-34/h8-25,33H,7H2,1-6H3/q+1.
What are the key properties of 1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline?
1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline has a molecular weight of 499.72 g/mol, XLogP of 8.67, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-ethyl-2,4-dimethyl-4-[2-(1-methylpyridin-1-ium-2-yl)phenyl]pentan-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 175633954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).