[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate

C26H45NO5S — CID 91120443

IUPAC[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate
SMILESCCCCCCCCCOC(C(C)CCC)C(CN1CCc2ccccc2C1)OS(=O)(=O)O
InChIInChI=1S/C26H45NO5S/c1-4-6-7-8-9-10-13-19-31-26(22(3)14-5-2)25(32-33(28,29)30)21-27-18-17-23-15-11-12-16-24(23)20-27/h11-12,15-16,22,25-26H,4-10,13-14,17-21H2,1-3H3,(H,28,29,30)
InChIKeyVPFYRCPTUOOBNX-UHFFFAOYSA-N
MW483.72 g/mol
LogP5.80
Rot. Bonds17

About [1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate

[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate (PubChem CID 91120443) has the molecular formula C26H45NO5S and a molecular weight of 483.72 g/mol. Its IUPAC name is [1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate
PubChem CID91120443
Molecular FormulaC26H45NO5S
Molecular Weight483.72 g/mol
Exact Mass483.30
IUPAC Name[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate
SMILESCCCCCCCCCOC(C(C)CCC)C(CN1CCc2ccccc2C1)OS(=O)(=O)O
InChIInChI=1S/C26H45NO5S/c1-4-6-7-8-9-10-13-19-31-26(22(3)14-5-2)25(32-33(28,29)30)21-27-18-17-23-15-11-12-16-24(23)20-27/h11-12,15-16,22,25-26H,4-10,13-14,17-21H2,1-3H3,(H,28,29,30)
InChIKeyVPFYRCPTUOOBNX-UHFFFAOYSA-N
XLogP5.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate
CID 87063688
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate
CID 86590894
ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline
CID 158221381
1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-2-amine
CID 60854585
2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 133083999
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
1-dodecoxyethyl hydrogen sulfate
CID 20975887
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide
CID 111439886

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate?
The IUPAC name of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate (CID 91120443) is [1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate.
What is the SMILES notation for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate?
The canonical SMILES for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate is CCCCCCCCCOC(C(C)CCC)C(CN1CCc2ccccc2C1)OS(=O)(=O)O.
What is the InChIKey of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate?
The InChIKey is VPFYRCPTUOOBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO5S/c1-4-6-7-8-9-10-13-19-31-26(22(3)14-5-2)25(32-33(28,29)30)21-27-18-17-23-15-11-12-16-24(23)20-27/h11-12,15-16,22,25-26H,4-10,13-14,17-21H2,1-3H3,(H,28,29,30).
What are the key properties of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate?
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate has a molecular weight of 483.72 g/mol, XLogP of 5.80, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate is sourced from PubChem (CID 91120443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).