[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate

C16H29BrNO2+ — CID 11873468

IUPAC[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate
SMILESCCCC[C@@H](Br)C(=O)OC[C@@H]1CCC[NH+]2CCCC[C@H]12
InChIInChI=1S/C16H28BrNO2/c1-2-3-8-14(17)16(19)20-12-13-7-6-11-18-10-5-4-9-15(13)18/h13-15H,2-12H2,1H3/p+1/t13-,14+,15+/m0/s1
InChIKeySZUFXALKOQDQRX-RRFJBIMHSA-O
MW347.32 g/mol
LogP2.33
Rot. Bonds6

About [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate

[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate (PubChem CID 11873468) has the molecular formula C16H29BrNO2+ and a molecular weight of 347.32 g/mol. Its IUPAC name is [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate.

Molecular Properties

Compound Name[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate
PubChem CID11873468
Molecular FormulaC16H29BrNO2+
Molecular Weight347.32 g/mol
Exact Mass346.14
IUPAC Name[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate
SMILESCCCC[C@@H](Br)C(=O)OC[C@@H]1CCC[NH+]2CCCC[C@H]12
InChIInChI=1S/C16H28BrNO2/c1-2-3-8-14(17)16(19)20-12-13-7-6-11-18-10-5-4-9-15(13)18/h13-15H,2-12H2,1H3/p+1/t13-,14+,15+/m0/s1
InChIKeySZUFXALKOQDQRX-RRFJBIMHSA-O
XLogP2.33
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate?
The IUPAC name of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate (CID 11873468) is [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate.
What is the SMILES notation for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate?
The canonical SMILES for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate is CCCC[C@@H](Br)C(=O)OC[C@@H]1CCC[NH+]2CCCC[C@H]12.
What is the InChIKey of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate?
The InChIKey is SZUFXALKOQDQRX-RRFJBIMHSA-O. The full InChI is InChI=1S/C16H28BrNO2/c1-2-3-8-14(17)16(19)20-12-13-7-6-11-18-10-5-4-9-15(13)18/h13-15H,2-12H2,1H3/p+1/t13-,14+,15+/m0/s1.
What are the key properties of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate?
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate has a molecular weight of 347.32 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate is sourced from PubChem (CID 11873468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).