2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium

C16H28N+ — CID 3782715

IUPAC2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium
SMILESCCC1CC2(C)C3=C(CCCC3)CC[N+]2(C)C1
InChIInChI=1S/C16H28N/c1-4-13-11-16(2)15-8-6-5-7-14(15)9-10-17(16,3)12-13/h13H,4-12H2,1-3H3/q+1
InChIKeyVIWFGNRJHKAKFA-UHFFFAOYSA-N
MW234.41 g/mol
LogP3.90
Rot. Bonds1

About 2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium

2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium (PubChem CID 3782715) has the molecular formula C16H28N+ and a molecular weight of 234.41 g/mol. Its IUPAC name is 2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium.

Molecular Properties

Compound Name2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium
PubChem CID3782715
Molecular FormulaC16H28N+
Molecular Weight234.41 g/mol
Exact Mass234.22
IUPAC Name2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium
SMILESCCC1CC2(C)C3=C(CCCC3)CC[N+]2(C)C1
InChIInChI=1S/C16H28N/c1-4-13-11-16(2)15-8-6-5-7-14(15)9-10-17(16,3)12-13/h13H,4-12H2,1-3H3/q+1
InChIKeyVIWFGNRJHKAKFA-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium?
The IUPAC name of 2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium (CID 3782715) is 2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium.
What is the SMILES notation for 2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium?
The canonical SMILES for 2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium is CCC1CC2(C)C3=C(CCCC3)CC[N+]2(C)C1.
What is the InChIKey of 2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium?
The InChIKey is VIWFGNRJHKAKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N/c1-4-13-11-16(2)15-8-6-5-7-14(15)9-10-17(16,3)12-13/h13H,4-12H2,1-3H3/q+1.
What are the key properties of 2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium?
2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium has a molecular weight of 234.41 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,10b-dimethyl-2,3,5,6,7,8,9,10-octahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 3782715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).