4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium

C10H20N+ — CID 90395187

IUPAC4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
SMILESCC(C)[N+]12CCCC1CCC2
InChIInChI=1S/C10H20N/c1-9(2)11-7-3-5-10(11)6-4-8-11/h9-10H,3-8H2,1-2H3/q+1
InChIKeyQTLGZQMUCHNMIW-UHFFFAOYSA-N
MW154.28 g/mol
LogP2.17
Rot. Bonds1

About 4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium

4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium (PubChem CID 90395187) has the molecular formula C10H20N+ and a molecular weight of 154.28 g/mol. Its IUPAC name is 4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium.

Molecular Properties

Compound Name4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
PubChem CID90395187
Molecular FormulaC10H20N+
Molecular Weight154.28 g/mol
Exact Mass154.16
IUPAC Name4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
SMILESCC(C)[N+]12CCCC1CCC2
InChIInChI=1S/C10H20N/c1-9(2)11-7-3-5-10(11)6-4-8-11/h9-10H,3-8H2,1-2H3/q+1
InChIKeyQTLGZQMUCHNMIW-UHFFFAOYSA-N
XLogP2.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium?
The IUPAC name of 4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium (CID 90395187) is 4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium.
What is the SMILES notation for 4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium?
The canonical SMILES for 4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium is CC(C)[N+]12CCCC1CCC2.
What is the InChIKey of 4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium?
The InChIKey is QTLGZQMUCHNMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N/c1-9(2)11-7-3-5-10(11)6-4-8-11/h9-10H,3-8H2,1-2H3/q+1.
What are the key properties of 4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium?
4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium has a molecular weight of 154.28 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium is sourced from PubChem (CID 90395187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).