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

C11H19N2+ — CID 11896969

IUPAC2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile
SMILESN#CC[C@H]1CCC[NH+]2CCCC[C@@H]12
InChIInChI=1S/C11H18N2/c12-7-6-10-4-3-9-13-8-2-1-5-11(10)13/h10-11H,1-6,8-9H2/p+1/t10-,11+/m1/s1
InChIKeyOIQLDCGCWJGORH-MNOVXSKESA-O
MW179.29 g/mol
LogP0.75
Rot. Bonds1

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

2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile (PubChem CID 11896969) has the molecular formula C11H19N2+ and a molecular weight of 179.29 g/mol. Its IUPAC name is 2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile
PubChem CID11896969
Molecular FormulaC11H19N2+
Molecular Weight179.29 g/mol
Exact Mass179.15
IUPAC Name2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile
SMILESN#CC[C@H]1CCC[NH+]2CCCC[C@@H]12
InChIInChI=1S/C11H18N2/c12-7-6-10-4-3-9-13-8-2-1-5-11(10)13/h10-11H,1-6,8-9H2/p+1/t10-,11+/m1/s1
InChIKeyOIQLDCGCWJGORH-MNOVXSKESA-O
XLogP0.75
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile?
The IUPAC name of 2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile (CID 11896969) is 2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile?
The canonical SMILES for 2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile is N#CC[C@H]1CCC[NH+]2CCCC[C@@H]12.
What is the InChIKey of 2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile?
The InChIKey is OIQLDCGCWJGORH-MNOVXSKESA-O. The full InChI is InChI=1S/C11H18N2/c12-7-6-10-4-3-9-13-8-2-1-5-11(10)13/h10-11H,1-6,8-9H2/p+1/t10-,11+/m1/s1.
What are the key properties of 2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile?
2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile has a molecular weight of 179.29 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]acetonitrile is sourced from PubChem (CID 11896969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).