1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide

C26H51BrN2O — CID 24945818

IUPAC1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
SMILESC=CCCC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C26H51N2O.BrH/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-20-26(29)27-21-24-28(3,25-22-27)23-19-7-5-2;/h5H,2,4,6-25H2,1,3H3;1H/q+1;/p-1
InChIKeyWAJQXFHJFQRJJI-UHFFFAOYSA-M
MW487.61 g/mol
LogP3.73
Rot. Bonds18

About 1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide

1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide (PubChem CID 24945818) has the molecular formula C26H51BrN2O and a molecular weight of 487.61 g/mol. Its IUPAC name is 1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide.

Molecular Properties

Compound Name1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
PubChem CID24945818
Molecular FormulaC26H51BrN2O
Molecular Weight487.61 g/mol
Exact Mass486.32
IUPAC Name1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
SMILESC=CCCC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C26H51N2O.BrH/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-20-26(29)27-21-24-28(3,25-22-27)23-19-7-5-2;/h5H,2,4,6-25H2,1,3H3;1H/q+1;/p-1
InChIKeyWAJQXFHJFQRJJI-UHFFFAOYSA-M
XLogP3.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.73
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'}

Analyze 1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one
CID 24945823
1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide
CID 24945734
(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one
CID 5475226
1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one
CID 24944905
ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide
CID 24842338
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one
CID 71524042
ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide
CID 3066335
1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide
CID 68603409
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one
CID 24944663
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide?
The IUPAC name of 1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide (CID 24945818) is 1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide.
What is the SMILES notation for 1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide?
The canonical SMILES for 1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide is C=CCCC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCC)CC1.[Br-].
What is the InChIKey of 1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide?
The InChIKey is WAJQXFHJFQRJJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H51N2O.BrH/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-20-26(29)27-21-24-28(3,25-22-27)23-19-7-5-2;/h5H,2,4,6-25H2,1,3H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide?
1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide has a molecular weight of 487.61 g/mol, XLogP of 3.73, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide is sourced from PubChem (CID 24945818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).