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

C28H49BrN2O — CID 24944906

IUPAC1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
SMILESCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(Cc2ccccc2)CC1.[Br-]
InChIInChI=1S/C28H49N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28(31)29-22-24-30(2,25-23-29)26-27-19-16-15-17-20-27;/h15-17,19-20H,3-14,18,21-26H2,1-2H3;1H/q+1;/p-1
InChIKeyNQRPLZYEBDWSSO-UHFFFAOYSA-M
MW509.62 g/mol
LogP3.96
Rot. Bonds16

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

1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide (PubChem CID 24944906) has the molecular formula C28H49BrN2O and a molecular weight of 509.62 g/mol. Its IUPAC name is 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide.

Molecular Properties

Compound Name1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
PubChem CID24944906
Molecular FormulaC28H49BrN2O
Molecular Weight509.62 g/mol
Exact Mass508.30
IUPAC Name1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
SMILESCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(Cc2ccccc2)CC1.[Br-]
InChIInChI=1S/C28H49N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28(31)29-22-24-30(2,25-23-29)26-27-19-16-15-17-20-27;/h15-17,19-20H,3-14,18,21-26H2,1-2H3;1H/q+1;/p-1
InChIKeyNQRPLZYEBDWSSO-UHFFFAOYSA-M
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 53.96
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-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide?
The IUPAC name of 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide (CID 24944906) is 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide.
What is the SMILES notation for 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide?
The canonical SMILES for 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide is CCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(Cc2ccccc2)CC1.[Br-].
What is the InChIKey of 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide?
The InChIKey is NQRPLZYEBDWSSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H49N2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28(31)29-22-24-30(2,25-23-29)26-27-19-16-15-17-20-27;/h15-17,19-20H,3-14,18,21-26H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide?
1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide has a molecular weight of 509.62 g/mol, XLogP of 3.96, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide is sourced from PubChem (CID 24944906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).