1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one

C24H47N2O+ — CID 24945823

IUPAC1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one
SMILESC=CC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C24H47N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)25-19-22-26(3,21-5-2)23-20-25/h5H,2,4,6-23H2,1,3H3/q+1
InChIKeyFDEGZHQVRACTCU-UHFFFAOYSA-N
MW379.65 g/mol
LogP5.94
Rot. Bonds16

About 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one

1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one (PubChem CID 24945823) has the molecular formula C24H47N2O+ and a molecular weight of 379.65 g/mol. Its IUPAC name is 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one.

Molecular Properties

Compound Name1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one
PubChem CID24945823
Molecular FormulaC24H47N2O+
Molecular Weight379.65 g/mol
Exact Mass379.37
IUPAC Name1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one
SMILESC=CC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C24H47N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)25-19-22-26(3,21-5-2)23-20-25/h5H,2,4,6-23H2,1,3H3/q+1
InChIKeyFDEGZHQVRACTCU-UHFFFAOYSA-N
XLogP5.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.65
LogP ≤ 55.94
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

1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24945818
1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide
CID 24945734
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one
CID 5475226
1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one
CID 71524042
1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide
CID 68603409
1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one
CID 24944663
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium
CID 24945087
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one?
The IUPAC name of 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one (CID 24945823) is 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one.
What is the SMILES notation for 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one?
The canonical SMILES for 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one is C=CC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCC)CC1.
What is the InChIKey of 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one?
The InChIKey is FDEGZHQVRACTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)25-19-22-26(3,21-5-2)23-20-25/h5H,2,4,6-23H2,1,3H3/q+1.
What are the key properties of 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one?
1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one has a molecular weight of 379.65 g/mol, XLogP of 5.94, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one is sourced from PubChem (CID 24945823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).