2-benzyl-1-decylisoquinolin-2-ium

C26H34N+ — CID 139739865

IUPAC2-benzyl-1-decylisoquinolin-2-ium
SMILESCCCCCCCCCCc1c2ccccc2cc[n+]1Cc1ccccc1
InChIInChI=1S/C26H34N/c1-2-3-4-5-6-7-8-12-19-26-25-18-14-13-17-24(25)20-21-27(26)22-23-15-10-9-11-16-23/h9-11,13-18,20-21H,2-8,12,19,22H2,1H3/q+1
InChIKeyLDCJDLBNXONPTA-UHFFFAOYSA-N
MW360.57 g/mol
LogP6.86
Rot. Bonds11

About 2-benzyl-1-decylisoquinolin-2-ium

2-benzyl-1-decylisoquinolin-2-ium (PubChem CID 139739865) has the molecular formula C26H34N+ and a molecular weight of 360.57 g/mol. Its IUPAC name is 2-benzyl-1-decylisoquinolin-2-ium.

Molecular Properties

Compound Name2-benzyl-1-decylisoquinolin-2-ium
PubChem CID139739865
Molecular FormulaC26H34N+
Molecular Weight360.57 g/mol
Exact Mass360.27
IUPAC Name2-benzyl-1-decylisoquinolin-2-ium
SMILESCCCCCCCCCCc1c2ccccc2cc[n+]1Cc1ccccc1
InChIInChI=1S/C26H34N/c1-2-3-4-5-6-7-8-12-19-26-25-18-14-13-17-24(25)20-21-27(26)22-23-15-10-9-11-16-23/h9-11,13-18,20-21H,2-8,12,19,22H2,1H3/q+1
InChIKeyLDCJDLBNXONPTA-UHFFFAOYSA-N
XLogP6.86
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.57
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1-(4-dodecylphenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740061
1-benzyl-4-tetradecylpyridin-1-ium
CID 69393999
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
1-benzyl-2-dodecyl-4-methylpyridin-1-ium
CID 158180225
CID 67791041
CID 67791041
hexylbenzene;hydrogen peroxide
CID 90001206
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-decylisoquinolin-2-ium?
The IUPAC name of 2-benzyl-1-decylisoquinolin-2-ium (CID 139739865) is 2-benzyl-1-decylisoquinolin-2-ium.
What is the SMILES notation for 2-benzyl-1-decylisoquinolin-2-ium?
The canonical SMILES for 2-benzyl-1-decylisoquinolin-2-ium is CCCCCCCCCCc1c2ccccc2cc[n+]1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-decylisoquinolin-2-ium?
The InChIKey is LDCJDLBNXONPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N/c1-2-3-4-5-6-7-8-12-19-26-25-18-14-13-17-24(25)20-21-27(26)22-23-15-10-9-11-16-23/h9-11,13-18,20-21H,2-8,12,19,22H2,1H3/q+1.
What are the key properties of 2-benzyl-1-decylisoquinolin-2-ium?
2-benzyl-1-decylisoquinolin-2-ium has a molecular weight of 360.57 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-decylisoquinolin-2-ium is sourced from PubChem (CID 139739865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).