1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide

C21H43BrN2O — CID 3030214

IUPAC1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide
SMILESCCCCCCCCCCCCCC[N+]1(C)CCN(C(C)=O)CC1.[Br-]
InChIInChI=1S/C21H43N2O.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(3)19-16-22(17-20-23)21(2)24;/h4-20H2,1-3H3;1H/q+1;/p-1
InChIKeyJOOVUABVFBQNNV-UHFFFAOYSA-M
MW419.49 g/mol
LogP2.00
Rot. Bonds13

About 1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide

1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide (PubChem CID 3030214) has the molecular formula C21H43BrN2O and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide
PubChem CID3030214
Molecular FormulaC21H43BrN2O
Molecular Weight419.49 g/mol
Exact Mass418.26
IUPAC Name1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide
SMILESCCCCCCCCCCCCCC[N+]1(C)CCN(C(C)=O)CC1.[Br-]
InChIInChI=1S/C21H43N2O.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(3)19-16-22(17-20-23)21(2)24;/h4-20H2,1-3H3;1H/q+1;/p-1
InChIKeyJOOVUABVFBQNNV-UHFFFAOYSA-M
XLogP2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide (CID 3030214) is 1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide is CCCCCCCCCCCCCC[N+]1(C)CCN(C(C)=O)CC1.[Br-].
What is the InChIKey of 1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide?
The InChIKey is JOOVUABVFBQNNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H43N2O.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(3)19-16-22(17-20-23)21(2)24;/h4-20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide?
1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide has a molecular weight of 419.49 g/mol, XLogP of 2.00, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-4-tetradecylpiperazin-4-ium-1-yl)ethanone bromide is sourced from PubChem (CID 3030214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).