1-(4-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide

C29H51BrN2O — CID 24944581

IUPAC1-(4-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
SMILESCCCCCCCCCCCCCCCC(=O)N1CC[N+](CC)(Cc2ccccc2)CC1.[Br-]
InChIInChI=1S/C29H51N2O.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-29(32)30-23-25-31(4-2,26-24-30)27-28-20-17-16-18-21-28;/h16-18,20-21H,3-15,19,22-27H2,1-2H3;1H/q+1;/p-1
InChIKeyOASZFFRGCRVRRD-UHFFFAOYSA-M
MW523.64 g/mol
LogP4.35
Rot. Bonds17

About 1-(4-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide

1-(4-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide (PubChem CID 24944581) has the molecular formula C29H51BrN2O and a molecular weight of 523.64 g/mol. Its IUPAC name is 1-(4-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide.

Molecular Properties

Compound Name1-(4-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
PubChem CID24944581
Molecular FormulaC29H51BrN2O
Molecular Weight523.64 g/mol
Exact Mass522.32
IUPAC Name1-(4-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
SMILESCCCCCCCCCCCCCCCC(=O)N1CC[N+](CC)(Cc2ccccc2)CC1.[Br-]
InChIInChI=1S/C29H51N2O.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-29(32)30-23-25-31(4-2,26-24-30)27-28-20-17-16-18-21-28;/h16-18,20-21H,3-15,19,22-27H2,1-2H3;1H/q+1;/p-1
InChIKeyOASZFFRGCRVRRD-UHFFFAOYSA-M
XLogP4.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.35
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-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide?
The IUPAC name of 1-(4-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide (CID 24944581) is 1-(4-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide.
What is the SMILES notation for 1-(4-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide?
The canonical SMILES for 1-(4-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide is CCCCCCCCCCCCCCCC(=O)N1CC[N+](CC)(Cc2ccccc2)CC1.[Br-].
What is the InChIKey of 1-(4-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide?
The InChIKey is OASZFFRGCRVRRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H51N2O.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-29(32)30-23-25-31(4-2,26-24-30)27-28-20-17-16-18-21-28;/h16-18,20-21H,3-15,19,22-27H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide?
1-(4-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide has a molecular weight of 523.64 g/mol, XLogP of 4.35, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide is sourced from PubChem (CID 24944581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).