(3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one

C14H22NO+ — CID 123745605

IUPAC(3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one
SMILESC=CC/C=C/C(=O)C[N+]12CCC(CC1)CC2
InChIInChI=1S/C14H22NO/c1-2-3-4-5-14(16)12-15-9-6-13(7-10-15)8-11-15/h2,4-5,13H,1,3,6-12H2/q+1/b5-4+
InChIKeyKCEIWTARMCVKOE-SNAWJCMRSA-N
MW220.34 g/mol
LogP2.32
Rot. Bonds5

About (3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one

(3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one (PubChem CID 123745605) has the molecular formula C14H22NO+ and a molecular weight of 220.34 g/mol. Its IUPAC name is (3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one.

Molecular Properties

Compound Name(3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one
PubChem CID123745605
Molecular FormulaC14H22NO+
Molecular Weight220.34 g/mol
Exact Mass220.17
IUPAC Name(3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one
SMILESC=CC/C=C/C(=O)C[N+]12CCC(CC1)CC2
InChIInChI=1S/C14H22NO/c1-2-3-4-5-14(16)12-15-9-6-13(7-10-15)8-11-15/h2,4-5,13H,1,3,6-12H2/q+1/b5-4+
InChIKeyKCEIWTARMCVKOE-SNAWJCMRSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one?
The IUPAC name of (3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one (CID 123745605) is (3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one.
What is the SMILES notation for (3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one?
The canonical SMILES for (3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one is C=CC/C=C/C(=O)C[N+]12CCC(CC1)CC2.
What is the InChIKey of (3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one?
The InChIKey is KCEIWTARMCVKOE-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H22NO/c1-2-3-4-5-14(16)12-15-9-6-13(7-10-15)8-11-15/h2,4-5,13H,1,3,6-12H2/q+1/b5-4+.
What are the key properties of (3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one?
(3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one has a molecular weight of 220.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(1-azoniabicyclo[2.2.2]octan-1-yl)hepta-3,6-dien-2-one is sourced from PubChem (CID 123745605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).