butyl-ethoxycarbonyl-methylideneazanium

C8H16NO2+ — CID 101433567

IUPACbutyl-ethoxycarbonyl-methylideneazanium
SMILESC=[N+](CCCC)C(=O)OCC
InChIInChI=1S/C8H16NO2/c1-4-6-7-9(3)8(10)11-5-2/h3-7H2,1-2H3/q+1
InChIKeyFKWOFAKKWGVEOF-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.66
Rot. Bonds4

About butyl-ethoxycarbonyl-methylideneazanium

butyl-ethoxycarbonyl-methylideneazanium (PubChem CID 101433567) has the molecular formula C8H16NO2+ and a molecular weight of 158.22 g/mol. Its IUPAC name is butyl-ethoxycarbonyl-methylideneazanium.

Molecular Properties

Compound Namebutyl-ethoxycarbonyl-methylideneazanium
PubChem CID101433567
Molecular FormulaC8H16NO2+
Molecular Weight158.22 g/mol
Exact Mass158.12
IUPAC Namebutyl-ethoxycarbonyl-methylideneazanium
SMILESC=[N+](CCCC)C(=O)OCC
InChIInChI=1S/C8H16NO2/c1-4-6-7-9(3)8(10)11-5-2/h3-7H2,1-2H3/q+1
InChIKeyFKWOFAKKWGVEOF-UHFFFAOYSA-N
XLogP1.66
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 butyl-ethoxycarbonyl-methylideneazanium?
The IUPAC name of butyl-ethoxycarbonyl-methylideneazanium (CID 101433567) is butyl-ethoxycarbonyl-methylideneazanium.
What is the SMILES notation for butyl-ethoxycarbonyl-methylideneazanium?
The canonical SMILES for butyl-ethoxycarbonyl-methylideneazanium is C=[N+](CCCC)C(=O)OCC.
What is the InChIKey of butyl-ethoxycarbonyl-methylideneazanium?
The InChIKey is FKWOFAKKWGVEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO2/c1-4-6-7-9(3)8(10)11-5-2/h3-7H2,1-2H3/q+1.
What are the key properties of butyl-ethoxycarbonyl-methylideneazanium?
butyl-ethoxycarbonyl-methylideneazanium has a molecular weight of 158.22 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-ethoxycarbonyl-methylideneazanium is sourced from PubChem (CID 101433567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).