(5S)-5-methyl-1,5-dihydropyrrolizin-4-ium

C8H10N+ — CID 58995829

IUPAC(5S)-5-methyl-1,5-dihydropyrrolizin-4-ium
SMILESC[C@H]1C=CC2=[N+]1C=CC2
InChIInChI=1S/C8H10N/c1-7-4-5-8-3-2-6-9(7)8/h2,4-7H,3H2,1H3/q+1/t7-/m0/s1
InChIKeyDWAPDJCWLARDQP-ZETCQYMHSA-N
MW120.17 g/mol
LogP1.32
Rot. Bonds

About (5S)-5-methyl-1,5-dihydropyrrolizin-4-ium

(5S)-5-methyl-1,5-dihydropyrrolizin-4-ium (PubChem CID 58995829) has the molecular formula C8H10N+ and a molecular weight of 120.17 g/mol. Its IUPAC name is (5S)-5-methyl-1,5-dihydropyrrolizin-4-ium.

Molecular Properties

Compound Name(5S)-5-methyl-1,5-dihydropyrrolizin-4-ium
PubChem CID58995829
Molecular FormulaC8H10N+
Molecular Weight120.17 g/mol
Exact Mass120.08
IUPAC Name(5S)-5-methyl-1,5-dihydropyrrolizin-4-ium
SMILESC[C@H]1C=CC2=[N+]1C=CC2
InChIInChI=1S/C8H10N/c1-7-4-5-8-3-2-6-9(7)8/h2,4-7H,3H2,1H3/q+1/t7-/m0/s1
InChIKeyDWAPDJCWLARDQP-ZETCQYMHSA-N
XLogP1.32
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 51.32
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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Related Compounds

5-methyl-5,6-dihydro-1H-indolizin-4-ium
CID 18684141
(5S)-5-methyl-5,6-dihydro-1H-indolizin-4-ium
CID 58995854
5-methyl-3aH-pyrrolo[3,2-b]pyridine
CID 59199740
2-[(Z)-but-1-enyl]-3H-pyrrole
CID 59879717
1-methyl-2-[(1-methyl-3H-pyrrol-1-ium-2-yl)methylidene]-3H-pyrrole
CID 59893301
2-methyl-3H-pyrrole;5-methyl-2H-pyrrole
CID 157471323
2-[(E)-but-1-enyl]-3H-pyrrole
CID 18684138
5-but-3-enyl-1-methyl-2H-pyrrol-1-ium
CID 177450280

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1,5-dihydropyrrolizin-4-ium?
The IUPAC name of (5S)-5-methyl-1,5-dihydropyrrolizin-4-ium (CID 58995829) is (5S)-5-methyl-1,5-dihydropyrrolizin-4-ium.
What is the SMILES notation for (5S)-5-methyl-1,5-dihydropyrrolizin-4-ium?
The canonical SMILES for (5S)-5-methyl-1,5-dihydropyrrolizin-4-ium is C[C@H]1C=CC2=[N+]1C=CC2.
What is the InChIKey of (5S)-5-methyl-1,5-dihydropyrrolizin-4-ium?
The InChIKey is DWAPDJCWLARDQP-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H10N/c1-7-4-5-8-3-2-6-9(7)8/h2,4-7H,3H2,1H3/q+1/t7-/m0/s1.
What are the key properties of (5S)-5-methyl-1,5-dihydropyrrolizin-4-ium?
(5S)-5-methyl-1,5-dihydropyrrolizin-4-ium has a molecular weight of 120.17 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-1,5-dihydropyrrolizin-4-ium is sourced from PubChem (CID 58995829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).