1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium

C9H16N+ — CID 134923802

IUPAC1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium
SMILESCCC1CC[N+]2=C1CCC2
InChIInChI=1S/C9H16N/c1-2-8-5-7-10-6-3-4-9(8)10/h8H,2-7H2,1H3/q+1
InChIKeyNMDCHERFSADHOO-UHFFFAOYSA-N
MW138.23 g/mol
LogP1.66
Rot. Bonds1

About 1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium

1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium (PubChem CID 134923802) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is 1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium.

Molecular Properties

Compound Name1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium
PubChem CID134923802
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC Name1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium
SMILESCCC1CC[N+]2=C1CCC2
InChIInChI=1S/C9H16N/c1-2-8-5-7-10-6-3-4-9(8)10/h8H,2-7H2,1H3/q+1
InChIKeyNMDCHERFSADHOO-UHFFFAOYSA-N
XLogP1.66
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium?
The IUPAC name of 1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium (CID 134923802) is 1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium.
What is the SMILES notation for 1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium?
The canonical SMILES for 1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium is CCC1CC[N+]2=C1CCC2.
What is the InChIKey of 1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium?
The InChIKey is NMDCHERFSADHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N/c1-2-8-5-7-10-6-3-4-9(8)10/h8H,2-7H2,1H3/q+1.
What are the key properties of 1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium?
1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium has a molecular weight of 138.23 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-4-ium is sourced from PubChem (CID 134923802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).