N-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide

C14H25N2O+ — CID 58445067

IUPACN-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1C[N+]2(CCCC)CCC1CC2
InChIInChI=1S/C14H24N2O/c1-3-5-8-16-9-6-12(7-10-16)13(11-16)15-14(17)4-2/h4,12-13H,2-3,5-11H2,1H3/p+1/t12?,13-,16?/m0/s1
InChIKeyAMXSAGXHHVSEOX-UYJPIKCFSA-O
MW237.37 g/mol
LogP1.70
Rot. Bonds5

About N-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide

N-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide (PubChem CID 58445067) has the molecular formula C14H25N2O+ and a molecular weight of 237.37 g/mol. Its IUPAC name is N-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide
PubChem CID58445067
Molecular FormulaC14H25N2O+
Molecular Weight237.37 g/mol
Exact Mass237.20
IUPAC NameN-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1C[N+]2(CCCC)CCC1CC2
InChIInChI=1S/C14H24N2O/c1-3-5-8-16-9-6-12(7-10-16)13(11-16)15-14(17)4-2/h4,12-13H,2-3,5-11H2,1H3/p+1/t12?,13-,16?/m0/s1
InChIKeyAMXSAGXHHVSEOX-UYJPIKCFSA-O
XLogP1.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide (CID 58445067) is N-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1C[N+]2(CCCC)CCC1CC2.
What is the InChIKey of N-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
The InChIKey is AMXSAGXHHVSEOX-UYJPIKCFSA-O. The full InChI is InChI=1S/C14H24N2O/c1-3-5-8-16-9-6-12(7-10-16)13(11-16)15-14(17)4-2/h4,12-13H,2-3,5-11H2,1H3/p+1/t12?,13-,16?/m0/s1.
What are the key properties of N-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
N-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide has a molecular weight of 237.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-butyl-1-azoniabicyclo[2.2.2]octan-3-yl]prop-2-enamide is sourced from PubChem (CID 58445067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).