[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate

C10H19NO4S — CID 7061084

IUPAC[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate
SMILESO=S(=O)(O)OC[C@@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C10H19NO4S/c12-16(13,14)15-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10H,1-8H2,(H,12,13,14)/t9-,10-/m0/s1
InChIKeyCNAMMIWTQITTHV-UWVGGRQHSA-N
MW249.33 g/mol
LogP1.07
Rot. Bonds3

About [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate

[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate (PubChem CID 7061084) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate
PubChem CID7061084
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate
SMILESO=S(=O)(O)OC[C@@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C10H19NO4S/c12-16(13,14)15-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10H,1-8H2,(H,12,13,14)/t9-,10-/m0/s1
InChIKeyCNAMMIWTQITTHV-UWVGGRQHSA-N
XLogP1.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate with MolForge

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Related Compounds

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
CID 3517032
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl butanoate
CID 3718427
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate
CID 6541326
2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]acetic acid
CID 131186064
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate
CID 11873269
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate
CID 11911375
cis-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S,2R)-2-bromo-1-methylcyclopropane-1-carboxylate
CID 11875175
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-chlorobutanoate
CID 6351734
[2-(azepan-1-yl)cyclopentyl]methanol
CID 106364698
1-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 20980731
6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate
CID 11874133
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (3R)-piperidine-3-carboxylate
CID 7707948

Frequently Asked Questions

What is the IUPAC name of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate?
The IUPAC name of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate (CID 7061084) is [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate?
The canonical SMILES for [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate is O=S(=O)(O)OC[C@@H]1CCCN2CCCC[C@@H]12.
What is the InChIKey of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate?
The InChIKey is CNAMMIWTQITTHV-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H19NO4S/c12-16(13,14)15-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10H,1-8H2,(H,12,13,14)/t9-,10-/m0/s1.
What are the key properties of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate?
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate has a molecular weight of 249.33 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl hydrogen sulfate is sourced from PubChem (CID 7061084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).