2-tetradecyl-1H-isoquinoline

C23H37N — CID 67229467

IUPAC2-tetradecyl-1H-isoquinoline
SMILESCCCCCCCCCCCCCCN1C=Cc2ccccc2C1
InChIInChI=1S/C23H37N/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-24-20-18-22-16-13-14-17-23(22)21-24/h13-14,16-18,20H,2-12,15,19,21H2,1H3
InChIKeyNOKORFMJIUOMPS-UHFFFAOYSA-N
MW327.56 g/mol
LogP7.17
Rot. Bonds13

About 2-tetradecyl-1H-isoquinoline

2-tetradecyl-1H-isoquinoline (PubChem CID 67229467) has the molecular formula C23H37N and a molecular weight of 327.56 g/mol. Its IUPAC name is 2-tetradecyl-1H-isoquinoline.

Molecular Properties

Compound Name2-tetradecyl-1H-isoquinoline
PubChem CID67229467
Molecular FormulaC23H37N
Molecular Weight327.56 g/mol
Exact Mass327.29
IUPAC Name2-tetradecyl-1H-isoquinoline
SMILESCCCCCCCCCCCCCCN1C=Cc2ccccc2C1
InChIInChI=1S/C23H37N/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-24-20-18-22-16-13-14-17-23(22)21-24/h13-14,16-18,20H,2-12,15,19,21H2,1H3
InChIKeyNOKORFMJIUOMPS-UHFFFAOYSA-N
XLogP7.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.56
LogP ≤ 57.17
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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Frequently Asked Questions

What is the IUPAC name of 2-tetradecyl-1H-isoquinoline?
The IUPAC name of 2-tetradecyl-1H-isoquinoline (CID 67229467) is 2-tetradecyl-1H-isoquinoline.
What is the SMILES notation for 2-tetradecyl-1H-isoquinoline?
The canonical SMILES for 2-tetradecyl-1H-isoquinoline is CCCCCCCCCCCCCCN1C=Cc2ccccc2C1.
What is the InChIKey of 2-tetradecyl-1H-isoquinoline?
The InChIKey is NOKORFMJIUOMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-24-20-18-22-16-13-14-17-23(22)21-24/h13-14,16-18,20H,2-12,15,19,21H2,1H3.
What are the key properties of 2-tetradecyl-1H-isoquinoline?
2-tetradecyl-1H-isoquinoline has a molecular weight of 327.56 g/mol, XLogP of 7.17, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecyl-1H-isoquinoline is sourced from PubChem (CID 67229467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).