8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium

C28H26N+ — CID 123993981

IUPAC8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium
SMILESCc1ccc2c(ccc3c4cc[nH+]c(-c5ccc(CC(C)C)cc5)c4ccc23)c1
InChIInChI=1S/C28H25N/c1-18(2)16-20-5-7-21(8-6-20)28-27-13-12-24-23-10-4-19(3)17-22(23)9-11-25(24)26(27)14-15-29-28/h4-15,17-18H,16H2,1-3H3/p+1
InChIKeyGUKZERIZVUMHMN-UHFFFAOYSA-O
MW376.52 g/mol
LogP7.13
Rot. Bonds3

About 8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium

8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium (PubChem CID 123993981) has the molecular formula C28H26N+ and a molecular weight of 376.52 g/mol. Its IUPAC name is 8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium.

Molecular Properties

Compound Name8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium
PubChem CID123993981
Molecular FormulaC28H26N+
Molecular Weight376.52 g/mol
Exact Mass376.21
IUPAC Name8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium
SMILESCc1ccc2c(ccc3c4cc[nH+]c(-c5ccc(CC(C)C)cc5)c4ccc23)c1
InChIInChI=1S/C28H25N/c1-18(2)16-20-5-7-21(8-6-20)28-27-13-12-24-23-10-4-19(3)17-22(23)9-11-25(24)26(27)14-15-29-28/h4-15,17-18H,16H2,1-3H3/p+1
InChIKeyGUKZERIZVUMHMN-UHFFFAOYSA-O
XLogP7.13
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium
CID 140929870
8-(2-methylpropyl)-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinoline
CID 157202673
2,7-dimethylphenanthrene;ethane
CID 91503011
2-ethyl-7-methylphenanthrene
CID 59758331
2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene
CID 164992833
6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid
CID 1229845
ethenol;1-methyl-4-(2-methylpropyl)benzene
CID 163264631
1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene
CID 59132679
8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium)
CID 158991798
carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine)
CID 159050367
6-methyl-2-(4-methylphenyl)-1-prop-2-enylnaphthalene
CID 20726848
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261

Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium?
The IUPAC name of 8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium (CID 123993981) is 8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium.
What is the SMILES notation for 8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium?
The canonical SMILES for 8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium is Cc1ccc2c(ccc3c4cc[nH+]c(-c5ccc(CC(C)C)cc5)c4ccc23)c1.
What is the InChIKey of 8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium?
The InChIKey is GUKZERIZVUMHMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25N/c1-18(2)16-20-5-7-21(8-6-20)28-27-13-12-24-23-10-4-19(3)17-22(23)9-11-25(24)26(27)14-15-29-28/h4-15,17-18H,16H2,1-3H3/p+1.
What are the key properties of 8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium?
8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium has a molecular weight of 376.52 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium is sourced from PubChem (CID 123993981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).