[1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate

C24H38NO5S+ — CID 102165724

IUPAC[1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate
SMILESCCCCCCC(CCCC)C[OH+]CC(C[n+]1ccc2ccccc2c1)OS(=O)(=O)[O-]
InChIInChI=1S/C24H37NO5S/c1-3-5-7-8-12-21(11-6-4-2)19-29-20-24(30-31(26,27)28)18-25-16-15-22-13-9-10-14-23(22)17-25/h9-10,13-17,21,24H,3-8,11-12,18-20H2,1-2H3/p+1
InChIKeyDIAQXGQSSGVUEO-UHFFFAOYSA-O
MW452.64 g/mol
LogP4.28
Rot. Bonds16

About [1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate

[1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate (PubChem CID 102165724) has the molecular formula C24H38NO5S+ and a molecular weight of 452.64 g/mol. Its IUPAC name is [1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate.

Molecular Properties

Compound Name[1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate
PubChem CID102165724
Molecular FormulaC24H38NO5S+
Molecular Weight452.64 g/mol
Exact Mass452.25
IUPAC Name[1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate
SMILESCCCCCCC(CCCC)C[OH+]CC(C[n+]1ccc2ccccc2c1)OS(=O)(=O)[O-]
InChIInChI=1S/C24H37NO5S/c1-3-5-7-8-12-21(11-6-4-2)19-29-20-24(30-31(26,27)28)18-25-16-15-22-13-9-10-14-23(22)17-25/h9-10,13-17,21,24H,3-8,11-12,18-20H2,1-2H3/p+1
InChIKeyDIAQXGQSSGVUEO-UHFFFAOYSA-O
XLogP4.28
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonacosan-15-yl sulfate
CID 175684938
2-(hexylsulfanylmethyl)isoquinolin-2-ium
CID 71412826
[1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate
CID 172765670
2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412821
2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412825
sodium [(4R)-octan-4-yl] sulfate
CID 101368575
decan-5-yl benzenesulfonate
CID 174435902
disodium;20-sulfonatooxyicosan-5-yl sulfate
CID 23426304
potassium octan-2-yl sulfate
CID 101286744

Frequently Asked Questions

What is the IUPAC name of [1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate?
The IUPAC name of [1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate (CID 102165724) is [1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate.
What is the SMILES notation for [1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate?
The canonical SMILES for [1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate is CCCCCCC(CCCC)C[OH+]CC(C[n+]1ccc2ccccc2c1)OS(=O)(=O)[O-].
What is the InChIKey of [1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate?
The InChIKey is DIAQXGQSSGVUEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H37NO5S/c1-3-5-7-8-12-21(11-6-4-2)19-29-20-24(30-31(26,27)28)18-25-16-15-22-13-9-10-14-23(22)17-25/h9-10,13-17,21,24H,3-8,11-12,18-20H2,1-2H3/p+1.
What are the key properties of [1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate?
[1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate has a molecular weight of 452.64 g/mol, XLogP of 4.28, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate is sourced from PubChem (CID 102165724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).