1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one

C23H37N2O+ — CID 24944905

IUPAC1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one
SMILESC=CCCCCCCCCC(=O)N1CC[N+](C)(Cc2ccccc2)CC1
InChIInChI=1S/C23H37N2O/c1-3-4-5-6-7-8-9-13-16-23(26)24-17-19-25(2,20-18-24)21-22-14-11-10-12-15-22/h3,10-12,14-15H,1,4-9,13,16-21H2,2H3/q+1
InChIKeyAGNNWOJMZYVWFF-UHFFFAOYSA-N
MW357.56 g/mol
LogP4.78
Rot. Bonds11

About 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one

1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one (PubChem CID 24944905) has the molecular formula C23H37N2O+ and a molecular weight of 357.56 g/mol. Its IUPAC name is 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one.

Molecular Properties

Compound Name1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one
PubChem CID24944905
Molecular FormulaC23H37N2O+
Molecular Weight357.56 g/mol
Exact Mass357.29
IUPAC Name1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one
SMILESC=CCCCCCCCCC(=O)N1CC[N+](C)(Cc2ccccc2)CC1
InChIInChI=1S/C23H37N2O/c1-3-4-5-6-7-8-9-13-16-23(26)24-17-19-25(2,20-18-24)21-22-14-11-10-12-15-22/h3,10-12,14-15H,1,4-9,13,16-21H2,2H3/q+1
InChIKeyAGNNWOJMZYVWFF-UHFFFAOYSA-N
XLogP4.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 54.78
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-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one
CID 24944663
1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24945818
1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one
CID 87512792
3-benzyl-3-oct-7-enoyl-1,3-oxazolidin-3-ium-2-one
CID 87762454
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 6468754
1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione
CID 11285495
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one?
The IUPAC name of 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one (CID 24944905) is 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one.
What is the SMILES notation for 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one?
The canonical SMILES for 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one is C=CCCCCCCCCC(=O)N1CC[N+](C)(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one?
The InChIKey is AGNNWOJMZYVWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N2O/c1-3-4-5-6-7-8-9-13-16-23(26)24-17-19-25(2,20-18-24)21-22-14-11-10-12-15-22/h3,10-12,14-15H,1,4-9,13,16-21H2,2H3/q+1.
What are the key properties of 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one?
1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one has a molecular weight of 357.56 g/mol, XLogP of 4.78, 11 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)undec-10-en-1-one is sourced from PubChem (CID 24944905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).