[(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate

C32H46N2O10S2 — CID 162179665

IUPAC[(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate
SMILESCCCN1CCC[C@@H]2Cc3c(ccc(O)c3OS(=O)(=O)O)C[C@H]21.CCCN1CCC[C@@H]2Cc3c(ccc(OS(=O)(=O)O)c3O)C[C@H]21
InChIInChI=1S/2C16H23NO5S/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(16(13)18)22-23(19,20)21;1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)22-23(19,20)21/h2*5-6,12,14,18H,2-4,7-10H2,1H3,(H,19,20,21)/t2*12-,14-/m11/s1
InChIKeyZOVUKGSSDLZHFB-ZBFNIXFISA-N
MW682.86 g/mol
LogP4.33
Rot. Bonds8

About [(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate

[(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate (PubChem CID 162179665) has the molecular formula C32H46N2O10S2 and a molecular weight of 682.86 g/mol. Its IUPAC name is [(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate
PubChem CID162179665
Molecular FormulaC32H46N2O10S2
Molecular Weight682.86 g/mol
Exact Mass682.26
IUPAC Name[(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate
SMILESCCCN1CCC[C@@H]2Cc3c(ccc(O)c3OS(=O)(=O)O)C[C@H]21.CCCN1CCC[C@@H]2Cc3c(ccc(OS(=O)(=O)O)c3O)C[C@H]21
InChIInChI=1S/2C16H23NO5S/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(16(13)18)22-23(19,20)21;1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)22-23(19,20)21/h2*5-6,12,14,18H,2-4,7-10H2,1H3,(H,19,20,21)/t2*12-,14-/m11/s1
InChIKeyZOVUKGSSDLZHFB-ZBFNIXFISA-N
XLogP4.33
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.86
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate?
The IUPAC name of [(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate (CID 162179665) is [(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate.
What is the SMILES notation for [(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate?
The canonical SMILES for [(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate is CCCN1CCC[C@@H]2Cc3c(ccc(O)c3OS(=O)(=O)O)C[C@H]21.CCCN1CCC[C@@H]2Cc3c(ccc(OS(=O)(=O)O)c3O)C[C@H]21.
What is the InChIKey of [(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate?
The InChIKey is ZOVUKGSSDLZHFB-ZBFNIXFISA-N. The full InChI is InChI=1S/2C16H23NO5S/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(16(13)18)22-23(19,20)21;1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)22-23(19,20)21/h2*5-6,12,14,18H,2-4,7-10H2,1H3,(H,19,20,21)/t2*12-,14-/m11/s1.
What are the key properties of [(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate?
[(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate has a molecular weight of 682.86 g/mol, XLogP of 4.33, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate is sourced from PubChem (CID 162179665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).