[4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium

C24H40N2O2+2 — CID 87139637

IUPAC[4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC=C)CC(CC(=O)OCC)[N+](CC=C)(CC=C)CC=C
InChIInChI=1S/C24H40N2O2/c1-8-15-25(16-9-2,17-10-3)22-23(21-24(27)28-14-7)26(18-11-4,19-12-5)20-13-6/h8-13,23H,1-6,14-22H2,7H3/q+2
InChIKeyMEMQVVNIMKAKBW-UHFFFAOYSA-N
MW388.60 g/mol
LogP4.06
Rot. Bonds18

About [4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium

[4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium (PubChem CID 87139637) has the molecular formula C24H40N2O2+2 and a molecular weight of 388.60 g/mol. Its IUPAC name is [4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium.

Molecular Properties

Compound Name[4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium
PubChem CID87139637
Molecular FormulaC24H40N2O2+2
Molecular Weight388.60 g/mol
Exact Mass388.31
IUPAC Name[4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC=C)CC(CC(=O)OCC)[N+](CC=C)(CC=C)CC=C
InChIInChI=1S/C24H40N2O2/c1-8-15-25(16-9-2,17-10-3)22-23(21-24(27)28-14-7)26(18-11-4,19-12-5)20-13-6/h8-13,23H,1-6,14-22H2,7H3/q+2
InChIKeyMEMQVVNIMKAKBW-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[(3-ethoxy-3-oxopropyl)-prop-2-enylamino]butanoate
CID 46900986
[1-Carboxy-3-[tris(prop-2-enyl)azaniumyl]propan-2-yl]-tris(prop-2-enyl)azanium
CID 87139605
Ethyl 3-[bis(prop-2-enyl)amino]butanoate
CID 62254688
Bis(4-ethoxy-4-oxobutyl)-bis(prop-2-enyl)azanium
CID 129826540

Frequently Asked Questions

What is the IUPAC name of [4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium?
The IUPAC name of [4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium (CID 87139637) is [4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium.
What is the SMILES notation for [4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium?
The canonical SMILES for [4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium is C=CC[N+](CC=C)(CC=C)CC(CC(=O)OCC)[N+](CC=C)(CC=C)CC=C.
What is the InChIKey of [4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium?
The InChIKey is MEMQVVNIMKAKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O2/c1-8-15-25(16-9-2,17-10-3)22-23(21-24(27)28-14-7)26(18-11-4,19-12-5)20-13-6/h8-13,23H,1-6,14-22H2,7H3/q+2.
What are the key properties of [4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium?
[4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium has a molecular weight of 388.60 g/mol, XLogP of 4.06, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-4-oxo-1-[tris(prop-2-enyl)azaniumyl]butan-2-yl]-tris(prop-2-enyl)azanium is sourced from PubChem (CID 87139637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).