7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium

C11H20N+ — CID 3042878

IUPAC7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium
SMILESC=C1CC[N+]2(C(C)C)CCCC12
InChIInChI=1S/C11H20N/c1-9(2)12-7-4-5-11(12)10(3)6-8-12/h9,11H,3-8H2,1-2H3/q+1
InChIKeyHOTGQXKNYBSMDW-UHFFFAOYSA-N
MW166.29 g/mol
LogP2.33
Rot. Bonds1

About 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium

7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium (PubChem CID 3042878) has the molecular formula C11H20N+ and a molecular weight of 166.29 g/mol. Its IUPAC name is 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium.

Molecular Properties

Compound Name7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium
PubChem CID3042878
Molecular FormulaC11H20N+
Molecular Weight166.29 g/mol
Exact Mass166.16
IUPAC Name7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium
SMILESC=C1CC[N+]2(C(C)C)CCCC12
InChIInChI=1S/C11H20N/c1-9(2)12-7-4-5-11(12)10(3)6-8-12/h9,11H,3-8H2,1-2H3/q+1
InChIKeyHOTGQXKNYBSMDW-UHFFFAOYSA-N
XLogP2.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 52.33
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 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium?
The IUPAC name of 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium (CID 3042878) is 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium.
What is the SMILES notation for 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium?
The canonical SMILES for 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium is C=C1CC[N+]2(C(C)C)CCCC12.
What is the InChIKey of 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium?
The InChIKey is HOTGQXKNYBSMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N/c1-9(2)12-7-4-5-11(12)10(3)6-8-12/h9,11H,3-8H2,1-2H3/q+1.
What are the key properties of 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium?
7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium has a molecular weight of 166.29 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium is sourced from PubChem (CID 3042878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).