2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium

C12H14N+ — CID 102257145

IUPAC2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium
SMILESC=C(C)C1=Cc2cccc[n+]2CC1
InChIInChI=1S/C12H14N/c1-10(2)11-6-8-13-7-4-3-5-12(13)9-11/h3-5,7,9H,1,6,8H2,2H3/q+1
InChIKeyGCJFXCADMDHHSQ-UHFFFAOYSA-N
MW172.25 g/mol
LogP2.34
Rot. Bonds1

About 2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium

2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium (PubChem CID 102257145) has the molecular formula C12H14N+ and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium.

Molecular Properties

Compound Name2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium
PubChem CID102257145
Molecular FormulaC12H14N+
Molecular Weight172.25 g/mol
Exact Mass172.11
IUPAC Name2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium
SMILESC=C(C)C1=Cc2cccc[n+]2CC1
InChIInChI=1S/C12H14N/c1-10(2)11-6-8-13-7-4-3-5-12(13)9-11/h3-5,7,9H,1,6,8H2,2H3/q+1
InChIKeyGCJFXCADMDHHSQ-UHFFFAOYSA-N
XLogP2.34
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.34
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 2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium?
The IUPAC name of 2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium (CID 102257145) is 2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium.
What is the SMILES notation for 2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium?
The canonical SMILES for 2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium is C=C(C)C1=Cc2cccc[n+]2CC1.
What is the InChIKey of 2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium?
The InChIKey is GCJFXCADMDHHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N/c1-10(2)11-6-8-13-7-4-3-5-12(13)9-11/h3-5,7,9H,1,6,8H2,2H3/q+1.
What are the key properties of 2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium?
2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium has a molecular weight of 172.25 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-yl-3,4-dihydroquinolizin-5-ium is sourced from PubChem (CID 102257145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).