1-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium

C12H18N+ — CID 123728856

IUPAC1-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium
SMILESC=C1CCC[N+]2=C1C(=CC)CCC2
InChIInChI=1S/C12H18N/c1-3-11-7-5-9-13-8-4-6-10(2)12(11)13/h3H,2,4-9H2,1H3/q+1
InChIKeyRBZPUAGEWYKZLC-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.53
Rot. Bonds

About 1-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium

1-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium (PubChem CID 123728856) has the molecular formula C12H18N+ and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium.

Molecular Properties

Compound Name1-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium
PubChem CID123728856
Molecular FormulaC12H18N+
Molecular Weight176.28 g/mol
Exact Mass176.14
IUPAC Name1-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium
SMILESC=C1CCC[N+]2=C1C(=CC)CCC2
InChIInChI=1S/C12H18N/c1-3-11-7-5-9-13-8-4-6-10(2)12(11)13/h3H,2,4-9H2,1H3/q+1
InChIKeyRBZPUAGEWYKZLC-UHFFFAOYSA-N
XLogP2.53
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.53
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-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium?
The IUPAC name of 1-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium (CID 123728856) is 1-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium.
What is the SMILES notation for 1-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium?
The canonical SMILES for 1-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium is C=C1CCC[N+]2=C1C(=CC)CCC2.
What is the InChIKey of 1-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium?
The InChIKey is RBZPUAGEWYKZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N/c1-3-11-7-5-9-13-8-4-6-10(2)12(11)13/h3H,2,4-9H2,1H3/q+1.
What are the key properties of 1-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium?
1-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium has a molecular weight of 176.28 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylidene-9-methylidene-2,3,4,6,7,8-hexahydroquinolizin-5-ium is sourced from PubChem (CID 123728856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).