3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium

C17H32N2O2+2 — CID 160766198

IUPAC3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium
SMILESC=CC(=O)CC[N+](C)(C)CCC[N+](C)(C)CCC(=O)C=C
InChIInChI=1S/C17H32N2O2/c1-7-16(20)10-14-18(3,4)12-9-13-19(5,6)15-11-17(21)8-2/h7-8H,1-2,9-15H2,3-6H3/q+2
InChIKeySBIJTUWEMAHOHY-UHFFFAOYSA-N
MW296.46 g/mol
LogP1.82
Rot. Bonds12

About 3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium

3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium (PubChem CID 160766198) has the molecular formula C17H32N2O2+2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium.

Molecular Properties

Compound Name3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium
PubChem CID160766198
Molecular FormulaC17H32N2O2+2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Name3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium
SMILESC=CC(=O)CC[N+](C)(C)CCC[N+](C)(C)CCC(=O)C=C
InChIInChI=1S/C17H32N2O2/c1-7-16(20)10-14-18(3,4)12-9-13-19(5,6)15-11-17(21)8-2/h7-8H,1-2,9-15H2,3-6H3/q+2
InChIKeySBIJTUWEMAHOHY-UHFFFAOYSA-N
XLogP1.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium?
The IUPAC name of 3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium (CID 160766198) is 3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium.
What is the SMILES notation for 3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium?
The canonical SMILES for 3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium is C=CC(=O)CC[N+](C)(C)CCC[N+](C)(C)CCC(=O)C=C.
What is the InChIKey of 3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium?
The InChIKey is SBIJTUWEMAHOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-7-16(20)10-14-18(3,4)12-9-13-19(5,6)15-11-17(21)8-2/h7-8H,1-2,9-15H2,3-6H3/q+2.
What are the key properties of 3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium?
3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium has a molecular weight of 296.46 g/mol, XLogP of 1.82, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium is sourced from PubChem (CID 160766198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).