1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one

C31H61N2O+ — CID 24944819

IUPAC1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one
SMILESC=CC[N+]1(CC)CCN(C(=O)CCCCCCCCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C31H61N2O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31(34)32-26-29-33(6-3,28-5-2)30-27-32/h5H,2,4,6-30H2,1,3H3/q+1
InChIKeyGZCKXDCMNQORGC-UHFFFAOYSA-N
MW477.84 g/mol
LogP8.67
Rot. Bonds23

About 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one

1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one (PubChem CID 24944819) has the molecular formula C31H61N2O+ and a molecular weight of 477.84 g/mol. Its IUPAC name is 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one.

Molecular Properties

Compound Name1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one
PubChem CID24944819
Molecular FormulaC31H61N2O+
Molecular Weight477.84 g/mol
Exact Mass477.48
IUPAC Name1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one
SMILESC=CC[N+]1(CC)CCN(C(=O)CCCCCCCCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C31H61N2O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31(34)32-26-29-33(6-3,28-5-2)30-27-32/h5H,2,4,6-30H2,1,3H3/q+1
InChIKeyGZCKXDCMNQORGC-UHFFFAOYSA-N
XLogP8.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.84
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Hexadecanoyl-1,1-dimethylpiperazin-1-ium iodide
CID 19981254
1-(4-Ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24944583
1-(4-Ethyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one iodide
CID 24944585
1-(4,4-Dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide
CID 24944660
1-(4-Ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide
CID 24944735
1-(4-Methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide
CID 24944739
1-(4,4-Dimethylpiperazin-4-ium-1-yl)docosan-1-one iodide
CID 24945654
1-(4-Methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide
CID 68602468
1-(4,4-Dimethylpiperazin-4-ium-1-yl)tetradecan-1-one iodide
CID 10095373
1,1-Dimethyl-4-octadecanoylpiperazin-1-ium iodide
CID 24191692
1-(4,4-Dimethylpiperazin-4-ium-1-yl)dodecan-1-one iodide
CID 53328132
Diethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide
CID 72196399

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one?
The IUPAC name of 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one (CID 24944819) is 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one.
What is the SMILES notation for 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one?
The canonical SMILES for 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one is C=CC[N+]1(CC)CCN(C(=O)CCCCCCCCCCCCCCCCCCCCC)CC1.
What is the InChIKey of 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one?
The InChIKey is GZCKXDCMNQORGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N2O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31(34)32-26-29-33(6-3,28-5-2)30-27-32/h5H,2,4,6-30H2,1,3H3/q+1.
What are the key properties of 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one?
1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one has a molecular weight of 477.84 g/mol, XLogP of 8.67, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one is sourced from PubChem (CID 24944819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).