ethyl-methylidene-prop-1-enylazanium

C6H12N+ — CID 123397903

IUPACethyl-methylidene-prop-1-enylazanium
SMILESC=[N+](C=CC)CC
InChIInChI=1S/C6H12N/c1-4-6-7(3)5-2/h4,6H,3,5H2,1-2H3/q+1
InChIKeyKNLSVBXWKNNFNF-UHFFFAOYSA-N
MW98.17 g/mol
LogP1.25
Rot. Bonds2

About ethyl-methylidene-prop-1-enylazanium

ethyl-methylidene-prop-1-enylazanium (PubChem CID 123397903) has the molecular formula C6H12N+ and a molecular weight of 98.17 g/mol. Its IUPAC name is ethyl-methylidene-prop-1-enylazanium.

Molecular Properties

Compound Nameethyl-methylidene-prop-1-enylazanium
PubChem CID123397903
Molecular FormulaC6H12N+
Molecular Weight98.17 g/mol
Exact Mass98.10
IUPAC Nameethyl-methylidene-prop-1-enylazanium
SMILESC=[N+](C=CC)CC
InChIInChI=1S/C6H12N/c1-4-6-7(3)5-2/h4,6H,3,5H2,1-2H3/q+1
InChIKeyKNLSVBXWKNNFNF-UHFFFAOYSA-N
XLogP1.25
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.17
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-methylidene-prop-1-enylazanium?
The IUPAC name of ethyl-methylidene-prop-1-enylazanium (CID 123397903) is ethyl-methylidene-prop-1-enylazanium.
What is the SMILES notation for ethyl-methylidene-prop-1-enylazanium?
The canonical SMILES for ethyl-methylidene-prop-1-enylazanium is C=[N+](C=CC)CC.
What is the InChIKey of ethyl-methylidene-prop-1-enylazanium?
The InChIKey is KNLSVBXWKNNFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N/c1-4-6-7(3)5-2/h4,6H,3,5H2,1-2H3/q+1.
What are the key properties of ethyl-methylidene-prop-1-enylazanium?
ethyl-methylidene-prop-1-enylazanium has a molecular weight of 98.17 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methylidene-prop-1-enylazanium is sourced from PubChem (CID 123397903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).