ethyl-oxalo-bis(prop-2-enyl)azanium

C10H16NO3+ — CID 54077503

IUPACethyl-oxalo-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC)(CC=C)C(=O)C(=O)O
InChIInChI=1S/C10H15NO3/c1-4-7-11(6-3,8-5-2)9(12)10(13)14/h4-5H,1-2,6-8H2,3H3/p+1
InChIKeyKCBJBKHZXOKSAE-UHFFFAOYSA-O
MW198.24 g/mol
LogP0.81
Rot. Bonds5

About ethyl-oxalo-bis(prop-2-enyl)azanium

ethyl-oxalo-bis(prop-2-enyl)azanium (PubChem CID 54077503) has the molecular formula C10H16NO3+ and a molecular weight of 198.24 g/mol. Its IUPAC name is ethyl-oxalo-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Nameethyl-oxalo-bis(prop-2-enyl)azanium
PubChem CID54077503
Molecular FormulaC10H16NO3+
Molecular Weight198.24 g/mol
Exact Mass198.11
IUPAC Nameethyl-oxalo-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC)(CC=C)C(=O)C(=O)O
InChIInChI=1S/C10H15NO3/c1-4-7-11(6-3,8-5-2)9(12)10(13)14/h4-5H,1-2,6-8H2,3H3/p+1
InChIKeyKCBJBKHZXOKSAE-UHFFFAOYSA-O
XLogP0.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-oxalo-bis(prop-2-enyl)azanium?
The IUPAC name of ethyl-oxalo-bis(prop-2-enyl)azanium (CID 54077503) is ethyl-oxalo-bis(prop-2-enyl)azanium.
What is the SMILES notation for ethyl-oxalo-bis(prop-2-enyl)azanium?
The canonical SMILES for ethyl-oxalo-bis(prop-2-enyl)azanium is C=CC[N+](CC)(CC=C)C(=O)C(=O)O.
What is the InChIKey of ethyl-oxalo-bis(prop-2-enyl)azanium?
The InChIKey is KCBJBKHZXOKSAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15NO3/c1-4-7-11(6-3,8-5-2)9(12)10(13)14/h4-5H,1-2,6-8H2,3H3/p+1.
What are the key properties of ethyl-oxalo-bis(prop-2-enyl)azanium?
ethyl-oxalo-bis(prop-2-enyl)azanium has a molecular weight of 198.24 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-oxalo-bis(prop-2-enyl)azanium is sourced from PubChem (CID 54077503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).