4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline

C20H23NS — CID 138972872

IUPAC4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline
SMILESCCCCCCc1c(-c2cccs2)nc(C)c2ccccc12
InChIInChI=1S/C20H23NS/c1-3-4-5-6-12-18-17-11-8-7-10-16(17)15(2)21-20(18)19-13-9-14-22-19/h7-11,13-14H,3-6,12H2,1-2H3
InChIKeyWDYYSIXNGBIGNE-UHFFFAOYSA-N
MW309.48 g/mol
LogP6.39
Rot. Bonds6

About 4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline

4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline (PubChem CID 138972872) has the molecular formula C20H23NS and a molecular weight of 309.48 g/mol. Its IUPAC name is 4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline.

Molecular Properties

Compound Name4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline
PubChem CID138972872
Molecular FormulaC20H23NS
Molecular Weight309.48 g/mol
Exact Mass309.16
IUPAC Name4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline
SMILESCCCCCCc1c(-c2cccs2)nc(C)c2ccccc12
InChIInChI=1S/C20H23NS/c1-3-4-5-6-12-18-17-11-8-7-10-16(17)15(2)21-20(18)19-13-9-14-22-19/h7-11,13-14H,3-6,12H2,1-2H3
InChIKeyWDYYSIXNGBIGNE-UHFFFAOYSA-N
XLogP6.39
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.48
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline
CID 71619397
3,4-dibutyl-1-methylisoquinoline
CID 71619287
2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449
4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1,3-thiazole
CID 101449342
1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene
CID 10667631
2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
CID 59467686
2-(1-hexylanthracen-9-yl)thiophene
CID 141284858
9-bromo-10-hexylanthracene
CID 141284839
3-pentyl-2-thiophen-2-ylthiophene;phenazine
CID 175409994
2-(10-dodecylanthracen-9-yl)-5-[5-(10-dodecylanthracen-9-yl)thiophen-2-yl]thiophene
CID 88569472
1,2,4,6-tetramethyl-3-pentylphenanthridine
CID 157487079
10-octylanthracen-9-amine
CID 87887624

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline?
The IUPAC name of 4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline (CID 138972872) is 4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline.
What is the SMILES notation for 4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline?
The canonical SMILES for 4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline is CCCCCCc1c(-c2cccs2)nc(C)c2ccccc12.
What is the InChIKey of 4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline?
The InChIKey is WDYYSIXNGBIGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NS/c1-3-4-5-6-12-18-17-11-8-7-10-16(17)15(2)21-20(18)19-13-9-14-22-19/h7-11,13-14H,3-6,12H2,1-2H3.
What are the key properties of 4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline?
4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline has a molecular weight of 309.48 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline is sourced from PubChem (CID 138972872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).