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

C15H31NO3P+ — CID 71966157

IUPAC(1R,9aR)-1-[[butoxy(methyl)phosphoryl]oxymethyl]-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium
SMILESCCCCOP(C)(=O)OC[C@@H]1CCC[NH+]2CCCC[C@H]12
InChIInChI=1S/C15H30NO3P/c1-3-4-12-18-20(2,17)19-13-14-8-7-11-16-10-6-5-9-15(14)16/h14-15H,3-13H2,1-2H3/p+1/t14-,15+,20?/m0/s1
InChIKeyMHYQTYYTGDIMIE-VKWYCSODSA-O
MW304.39 g/mol
LogP2.49
Rot. Bonds7

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

(1R,9aR)-1-[[butoxy(methyl)phosphoryl]oxymethyl]-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium (PubChem CID 71966157) has the molecular formula C15H31NO3P+ and a molecular weight of 304.39 g/mol. Its IUPAC name is (1R,9aR)-1-[[butoxy(methyl)phosphoryl]oxymethyl]-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium.

Molecular Properties

Compound Name(1R,9aR)-1-[[butoxy(methyl)phosphoryl]oxymethyl]-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium
PubChem CID71966157
Molecular FormulaC15H31NO3P+
Molecular Weight304.39 g/mol
Exact Mass304.20
IUPAC Name(1R,9aR)-1-[[butoxy(methyl)phosphoryl]oxymethyl]-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium
SMILESCCCCOP(C)(=O)OC[C@@H]1CCC[NH+]2CCCC[C@H]12
InChIInChI=1S/C15H30NO3P/c1-3-4-12-18-20(2,17)19-13-14-8-7-11-16-10-6-5-9-15(14)16/h14-15H,3-13H2,1-2H3/p+1/t14-,15+,20?/m0/s1
InChIKeyMHYQTYYTGDIMIE-VKWYCSODSA-O
XLogP2.49
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate
CID 11873468
1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride
CID 44660280
1-[butoxy(methyl)phosphoryl]oxydecane
CID 89088308
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate
CID 11874171
1-[methyl(octoxy)phosphoryl]oxyoctane
CID 15779
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol
CID 11860483
1-[methyl(propoxy)phosphoryl]oxypropane
CID 566276
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate
CID 11873346
ethyl 2-methyl-3-(2-pyrrolidin-1-ium-1-ylcyclohexyl)propanoate
CID 23391656
2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile
CID 11896969
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
CID 6942190
2-[butoxy(methyl)phosphoryl]oxyacetonitrile
CID 71443697

Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-[[butoxy(methyl)phosphoryl]oxymethyl]-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium?
The IUPAC name of (1R,9aR)-1-[[butoxy(methyl)phosphoryl]oxymethyl]-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium (CID 71966157) is (1R,9aR)-1-[[butoxy(methyl)phosphoryl]oxymethyl]-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium.
What is the SMILES notation for (1R,9aR)-1-[[butoxy(methyl)phosphoryl]oxymethyl]-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium?
The canonical SMILES for (1R,9aR)-1-[[butoxy(methyl)phosphoryl]oxymethyl]-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium is CCCCOP(C)(=O)OC[C@@H]1CCC[NH+]2CCCC[C@H]12.
What is the InChIKey of (1R,9aR)-1-[[butoxy(methyl)phosphoryl]oxymethyl]-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium?
The InChIKey is MHYQTYYTGDIMIE-VKWYCSODSA-O. The full InChI is InChI=1S/C15H30NO3P/c1-3-4-12-18-20(2,17)19-13-14-8-7-11-16-10-6-5-9-15(14)16/h14-15H,3-13H2,1-2H3/p+1/t14-,15+,20?/m0/s1.
What are the key properties of (1R,9aR)-1-[[butoxy(methyl)phosphoryl]oxymethyl]-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium?
(1R,9aR)-1-[[butoxy(methyl)phosphoryl]oxymethyl]-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium has a molecular weight of 304.39 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-[[butoxy(methyl)phosphoryl]oxymethyl]-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium is sourced from PubChem (CID 71966157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).