[3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate

C19H23NO5S — CID 11440315

IUPAC[3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate
SMILESC[C@H]1C[NH+]=C2CCC[C@@H]3C=C[C@H](c4cc(O)cc(OS(=O)(=O)[O-])c4)[C@H]1[C@@H]23
InChIInChI=1S/C19H23NO5S/c1-11-10-20-17-4-2-3-12-5-6-16(18(11)19(12)17)13-7-14(21)9-15(8-13)25-26(22,23)24/h5-9,11-12,16,18-19,21H,2-4,10H2,1H3,(H,22,23,24)/t11-,12+,16+,18-,19+/m0/s1
InChIKeyOYLCGJSDLVRIKW-FBLTZUPUSA-N
MW377.46 g/mol
LogP1.09
Rot. Bonds3

About [3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate

[3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate (PubChem CID 11440315) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is [3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate.

Molecular Properties

Compound Name[3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate
PubChem CID11440315
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name[3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate
SMILESC[C@H]1C[NH+]=C2CCC[C@@H]3C=C[C@H](c4cc(O)cc(OS(=O)(=O)[O-])c4)[C@H]1[C@@H]23
InChIInChI=1S/C19H23NO5S/c1-11-10-20-17-4-2-3-12-5-6-16(18(11)19(12)17)13-7-14(21)9-15(8-13)25-26(22,23)24/h5-9,11-12,16,18-19,21H,2-4,10H2,1H3,(H,22,23,24)/t11-,12+,16+,18-,19+/m0/s1
InChIKeyOYLCGJSDLVRIKW-FBLTZUPUSA-N
XLogP1.09
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate?
The IUPAC name of [3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate (CID 11440315) is [3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate.
What is the SMILES notation for [3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate?
The canonical SMILES for [3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate is C[C@H]1C[NH+]=C2CCC[C@@H]3C=C[C@H](c4cc(O)cc(OS(=O)(=O)[O-])c4)[C@H]1[C@@H]23.
What is the InChIKey of [3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate?
The InChIKey is OYLCGJSDLVRIKW-FBLTZUPUSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-11-10-20-17-4-2-3-12-5-6-16(18(11)19(12)17)13-7-14(21)9-15(8-13)25-26(22,23)24/h5-9,11-12,16,18-19,21H,2-4,10H2,1H3,(H,22,23,24)/t11-,12+,16+,18-,19+/m0/s1.
What are the key properties of [3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate?
[3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate has a molecular weight of 377.46 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,3aR,4S,6aR,9bS)-3-methyl-3,3a,4,6a,7,8,9,9b-octahydro-2H-benzo[de]quinolin-1-ium-4-yl]-5-hydroxyphenyl] sulfate is sourced from PubChem (CID 11440315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).