2-octadecylisoquinolin-2-ium-5-ol

C27H44NO+ — CID 127027000

IUPAC2-octadecylisoquinolin-2-ium-5-ol
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc2c(O)cccc2c1
InChIInChI=1S/C27H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-23-21-26-25(24-28)19-18-20-27(26)29/h18-21,23-24H,2-17,22H2,1H3/p+1
InChIKeyHRLMSTAOSNSHHN-UHFFFAOYSA-O
MW398.66 g/mol
LogP8.09
Rot. Bonds17

About 2-octadecylisoquinolin-2-ium-5-ol

2-octadecylisoquinolin-2-ium-5-ol (PubChem CID 127027000) has the molecular formula C27H44NO+ and a molecular weight of 398.66 g/mol. Its IUPAC name is 2-octadecylisoquinolin-2-ium-5-ol.

Molecular Properties

Compound Name2-octadecylisoquinolin-2-ium-5-ol
PubChem CID127027000
Molecular FormulaC27H44NO+
Molecular Weight398.66 g/mol
Exact Mass398.34
IUPAC Name2-octadecylisoquinolin-2-ium-5-ol
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc2c(O)cccc2c1
InChIInChI=1S/C27H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-23-21-26-25(24-28)19-18-20-27(26)29/h18-21,23-24H,2-17,22H2,1H3/p+1
InChIKeyHRLMSTAOSNSHHN-UHFFFAOYSA-O
XLogP8.09
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-decylisoquinolin-2-ium-5-ol bromide
CID 127025735
2-tetradecylisoquinolin-2-ium bromide
CID 67228942
2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium
CID 24839820
3,4-didodecyl-1-tridecylpyridin-1-ium
CID 69394522
3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium
CID 69396202
3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium
CID 69388075
3,4-di(pentadecyl)-1-pentylpyridin-1-ium
CID 69392745
3,4-di(pentadecyl)-1-undecylpyridin-1-ium
CID 69389970
3,4-dioctyl-1-pentadecylpyridin-1-ium
CID 69391352
1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium
CID 154154908
1-hexyl-3,4-dipropylpyridin-1-ium
CID 69387593
1-hexyl-3,4-dioctadecylpyridin-1-ium
CID 69397269

Frequently Asked Questions

What is the IUPAC name of 2-octadecylisoquinolin-2-ium-5-ol?
The IUPAC name of 2-octadecylisoquinolin-2-ium-5-ol (CID 127027000) is 2-octadecylisoquinolin-2-ium-5-ol.
What is the SMILES notation for 2-octadecylisoquinolin-2-ium-5-ol?
The canonical SMILES for 2-octadecylisoquinolin-2-ium-5-ol is CCCCCCCCCCCCCCCCCC[n+]1ccc2c(O)cccc2c1.
What is the InChIKey of 2-octadecylisoquinolin-2-ium-5-ol?
The InChIKey is HRLMSTAOSNSHHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-23-21-26-25(24-28)19-18-20-27(26)29/h18-21,23-24H,2-17,22H2,1H3/p+1.
What are the key properties of 2-octadecylisoquinolin-2-ium-5-ol?
2-octadecylisoquinolin-2-ium-5-ol has a molecular weight of 398.66 g/mol, XLogP of 8.09, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecylisoquinolin-2-ium-5-ol is sourced from PubChem (CID 127027000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).