3-hexyl-1-(4-methylphenyl)isoquinoline

C22H25N — CID 139263476

IUPAC3-hexyl-1-(4-methylphenyl)isoquinoline
SMILESCCCCCCc1cc2ccccc2c(-c2ccc(C)cc2)n1
InChIInChI=1S/C22H25N/c1-3-4-5-6-10-20-16-19-9-7-8-11-21(19)22(23-20)18-14-12-17(2)13-15-18/h7-9,11-16H,3-6,10H2,1-2H3
InChIKeyPQBFLNSVGAMORR-UHFFFAOYSA-N
MW303.45 g/mol
LogP6.33
Rot. Bonds6

About 3-hexyl-1-(4-methylphenyl)isoquinoline

3-hexyl-1-(4-methylphenyl)isoquinoline (PubChem CID 139263476) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is 3-hexyl-1-(4-methylphenyl)isoquinoline.

Molecular Properties

Compound Name3-hexyl-1-(4-methylphenyl)isoquinoline
PubChem CID139263476
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name3-hexyl-1-(4-methylphenyl)isoquinoline
SMILESCCCCCCc1cc2ccccc2c(-c2ccc(C)cc2)n1
InChIInChI=1S/C22H25N/c1-3-4-5-6-10-20-16-19-9-7-8-11-21(19)22(23-20)18-14-12-17(2)13-15-18/h7-9,11-16H,3-6,10H2,1-2H3
InChIKeyPQBFLNSVGAMORR-UHFFFAOYSA-N
XLogP6.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-but-3-enyl-1-(4-methylphenyl)isoquinoline
CID 175496086
2-hexyl-4-methylquinoline
CID 504074
4-methyl-2,6-dioctylpyridine
CID 66935754
benzene;3-pentylisoquinoline
CID 175224692
4-ethyl-2-hexylquinoline
CID 143260250
2-nonylquinolin-4-olate
CID 162840210
3-butyl-1,7-dimethylisoquinoline
CID 122471104
N-methyl-1-(4-methylphenyl)isoquinolin-3-amine
CID 11694470
1,2,3-trioctylnaphthalene
CID 20513034
4-chloro-2-decylquinoline
CID 171487257
iridium;1-phenyl-3-propylisoquinoline
CID 58850587
2-methyl-4,6-dioctylpyrimidine
CID 66935791

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1-(4-methylphenyl)isoquinoline?
The IUPAC name of 3-hexyl-1-(4-methylphenyl)isoquinoline (CID 139263476) is 3-hexyl-1-(4-methylphenyl)isoquinoline.
What is the SMILES notation for 3-hexyl-1-(4-methylphenyl)isoquinoline?
The canonical SMILES for 3-hexyl-1-(4-methylphenyl)isoquinoline is CCCCCCc1cc2ccccc2c(-c2ccc(C)cc2)n1.
What is the InChIKey of 3-hexyl-1-(4-methylphenyl)isoquinoline?
The InChIKey is PQBFLNSVGAMORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N/c1-3-4-5-6-10-20-16-19-9-7-8-11-21(19)22(23-20)18-14-12-17(2)13-15-18/h7-9,11-16H,3-6,10H2,1-2H3.
What are the key properties of 3-hexyl-1-(4-methylphenyl)isoquinoline?
3-hexyl-1-(4-methylphenyl)isoquinoline has a molecular weight of 303.45 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1-(4-methylphenyl)isoquinoline is sourced from PubChem (CID 139263476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).