[1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate

C28H47NO5S — CID 172765670

IUPAC[1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate
SMILESCCCCCCCCC(CCCCCC)COCC(C[N+]1=Cc2ccccc2CC1)OS(=O)(=O)[O-]
InChIInChI=1S/C28H47NO5S/c1-3-5-7-9-10-12-16-25(15-11-8-6-4-2)23-33-24-28(34-35(30,31)32)22-29-20-19-26-17-13-14-18-27(26)21-29/h13-14,17-18,21,25,28H,3-12,15-16,19-20,22-24H2,1-2H3
InChIKeyMGVUEPATDLBLAJ-UHFFFAOYSA-N
MW509.75 g/mol
LogP5.87
Rot. Bonds20

About [1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate

[1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate (PubChem CID 172765670) has the molecular formula C28H47NO5S and a molecular weight of 509.75 g/mol. Its IUPAC name is [1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate.

Molecular Properties

Compound Name[1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate
PubChem CID172765670
Molecular FormulaC28H47NO5S
Molecular Weight509.75 g/mol
Exact Mass509.32
IUPAC Name[1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate
SMILESCCCCCCCCC(CCCCCC)COCC(C[N+]1=Cc2ccccc2CC1)OS(=O)(=O)[O-]
InChIInChI=1S/C28H47NO5S/c1-3-5-7-9-10-12-16-25(15-11-8-6-4-2)23-33-24-28(34-35(30,31)32)22-29-20-19-26-17-13-14-18-27(26)21-29/h13-14,17-18,21,25,28H,3-12,15-16,19-20,22-24H2,1-2H3
InChIKeyMGVUEPATDLBLAJ-UHFFFAOYSA-N
XLogP5.87
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.75
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate
CID 87405487
sodium nonacosan-15-yl sulfate
CID 175684938
sodium tetratriacontan-17-yl sulfate
CID 23708197
[1-(2-butyloctyloxonio)-3-isoquinolin-2-ium-2-ylpropan-2-yl] sulfate
CID 102165724
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
2-decyloctadecyl benzenesulfonate
CID 174791490
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate
CID 86590894
sodium 2-heptylhexadecyl sulfate
CID 101287328
calcium bis(2-octadecyltetracosyl sulfate)
CID 101289321
calcium bis(2-pentadecyloctadecyl sulfate)
CID 101287698

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate?
The IUPAC name of [1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate (CID 172765670) is [1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate.
What is the SMILES notation for [1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate?
The canonical SMILES for [1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate is CCCCCCCCC(CCCCCC)COCC(C[N+]1=Cc2ccccc2CC1)OS(=O)(=O)[O-].
What is the InChIKey of [1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate?
The InChIKey is MGVUEPATDLBLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO5S/c1-3-5-7-9-10-12-16-25(15-11-8-6-4-2)23-33-24-28(34-35(30,31)32)22-29-20-19-26-17-13-14-18-27(26)21-29/h13-14,17-18,21,25,28H,3-12,15-16,19-20,22-24H2,1-2H3.
What are the key properties of [1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate?
[1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate has a molecular weight of 509.75 g/mol, XLogP of 5.87, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate is sourced from PubChem (CID 172765670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).