(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide

C11H19IN2 — CID 52994093

IUPAC(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide
SMILESC[N+]12CCCC[C@@H]1[C@H](C#N)CCC2.[I-]
InChIInChI=1S/C11H19N2.HI/c1-13-7-3-2-6-11(13)10(9-12)5-4-8-13;/h10-11H,2-8H2,1H3;1H/q+1;/p-1/t10-,11+,13?;/m0./s1
InChIKeyDZXPHSDBPPAKGY-DGKOSOBHSA-M
MW306.19 g/mol
LogP-1.08
Rot. Bonds

About (1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide

(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide (PubChem CID 52994093) has the molecular formula C11H19IN2 and a molecular weight of 306.19 g/mol. Its IUPAC name is (1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide.

Molecular Properties

Compound Name(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide
PubChem CID52994093
Molecular FormulaC11H19IN2
Molecular Weight306.19 g/mol
Exact Mass306.06
IUPAC Name(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide
SMILESC[N+]12CCCC[C@@H]1[C@H](C#N)CCC2.[I-]
InChIInChI=1S/C11H19N2.HI/c1-13-7-3-2-6-11(13)10(9-12)5-4-8-13;/h10-11H,2-8H2,1H3;1H/q+1;/p-1/t10-,11+,13?;/m0./s1
InChIKeyDZXPHSDBPPAKGY-DGKOSOBHSA-M
XLogP-1.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile
CID 3454607
(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methanol iodide
CID 45042165
trans-(1R,2R)-cyclohexane-1,2-dicarbonitrile
CID 12656927
1-cyclopentyl-1-methylpyrrolidin-1-ium iodide
CID 118976632
2-[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethanol
CID 6955094
cyclopentane-1,2-dicarbonitrile
CID 19807606
1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile
CID 123954443
1-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione
CID 129425910
3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol
CID 124766656
1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione
CID 129425909
1-cyclodecyl-1-methylpyrrolidin-1-ium
CID 20725318
2-hydroxycyclohexane-1-carbonitrile
CID 543100

Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide?
The IUPAC name of (1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide (CID 52994093) is (1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide.
What is the SMILES notation for (1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide?
The canonical SMILES for (1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide is C[N+]12CCCC[C@@H]1[C@H](C#N)CCC2.[I-].
What is the InChIKey of (1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide?
The InChIKey is DZXPHSDBPPAKGY-DGKOSOBHSA-M. The full InChI is InChI=1S/C11H19N2.HI/c1-13-7-3-2-6-11(13)10(9-12)5-4-8-13;/h10-11H,2-8H2,1H3;1H/q+1;/p-1/t10-,11+,13?;/m0./s1.
What are the key properties of (1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide?
(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide has a molecular weight of 306.19 g/mol, XLogP of -1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide is sourced from PubChem (CID 52994093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).