ethyl-ethylidene-propylazanium

C7H16N+ — CID 18732252

IUPACethyl-ethylidene-propylazanium
SMILESC/C=[N+](\CC)CCC
InChIInChI=1S/C7H16N/c1-4-7-8(5-2)6-3/h5H,4,6-7H2,1-3H3/q+1/b8-5+
InChIKeyPJGIUXMBICTVRM-VMPITWQZSA-N
MW114.21 g/mol
LogP1.52
Rot. Bonds3

About ethyl-ethylidene-propylazanium

ethyl-ethylidene-propylazanium (PubChem CID 18732252) has the molecular formula C7H16N+ and a molecular weight of 114.21 g/mol. Its IUPAC name is ethyl-ethylidene-propylazanium.

Molecular Properties

Compound Nameethyl-ethylidene-propylazanium
PubChem CID18732252
Molecular FormulaC7H16N+
Molecular Weight114.21 g/mol
Exact Mass114.13
IUPAC Nameethyl-ethylidene-propylazanium
SMILESC/C=[N+](\CC)CCC
InChIInChI=1S/C7H16N/c1-4-7-8(5-2)6-3/h5H,4,6-7H2,1-3H3/q+1/b8-5+
InChIKeyPJGIUXMBICTVRM-VMPITWQZSA-N
XLogP1.52
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 51.52
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-ethylidene-propylazanium?
The IUPAC name of ethyl-ethylidene-propylazanium (CID 18732252) is ethyl-ethylidene-propylazanium.
What is the SMILES notation for ethyl-ethylidene-propylazanium?
The canonical SMILES for ethyl-ethylidene-propylazanium is C/C=[N+](\CC)CCC.
What is the InChIKey of ethyl-ethylidene-propylazanium?
The InChIKey is PJGIUXMBICTVRM-VMPITWQZSA-N. The full InChI is InChI=1S/C7H16N/c1-4-7-8(5-2)6-3/h5H,4,6-7H2,1-3H3/q+1/b8-5+.
What are the key properties of ethyl-ethylidene-propylazanium?
ethyl-ethylidene-propylazanium has a molecular weight of 114.21 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-ethylidene-propylazanium is sourced from PubChem (CID 18732252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).