[1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate

C14H21NO8S2 — CID 88741840

IUPAC[1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate
SMILESCc1ccc2c(c1)N(CC(COS(=O)(=O)O)OS(=O)(=O)O)C(C)CC2
InChIInChI=1S/C14H21NO8S2/c1-10-3-5-12-6-4-11(2)15(14(12)7-10)8-13(23-25(19,20)21)9-22-24(16,17)18/h3,5,7,11,13H,4,6,8-9H2,1-2H3,(H,16,17,18)(H,19,20,21)
InChIKeyAGXGTMRRNNPLFH-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.14
Rot. Bonds7

About [1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate

[1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate (PubChem CID 88741840) has the molecular formula C14H21NO8S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is [1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate
PubChem CID88741840
Molecular FormulaC14H21NO8S2
Molecular Weight395.46 g/mol
Exact Mass395.07
IUPAC Name[1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate
SMILESCc1ccc2c(c1)N(CC(COS(=O)(=O)O)OS(=O)(=O)O)C(C)CC2
InChIInChI=1S/C14H21NO8S2/c1-10-3-5-12-6-4-11(2)15(14(12)7-10)8-13(23-25(19,20)21)9-22-24(16,17)18/h3,5,7,11,13H,4,6,8-9H2,1-2H3,(H,16,17,18)(H,19,20,21)
InChIKeyAGXGTMRRNNPLFH-UHFFFAOYSA-N
XLogP1.14
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate?
The IUPAC name of [1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate (CID 88741840) is [1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate.
What is the SMILES notation for [1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate?
The canonical SMILES for [1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate is Cc1ccc2c(c1)N(CC(COS(=O)(=O)O)OS(=O)(=O)O)C(C)CC2.
What is the InChIKey of [1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate?
The InChIKey is AGXGTMRRNNPLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO8S2/c1-10-3-5-12-6-4-11(2)15(14(12)7-10)8-13(23-25(19,20)21)9-22-24(16,17)18/h3,5,7,11,13H,4,6,8-9H2,1-2H3,(H,16,17,18)(H,19,20,21).
What are the key properties of [1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate?
[1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate has a molecular weight of 395.46 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl)-3-sulfooxypropan-2-yl] hydrogen sulfate is sourced from PubChem (CID 88741840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).