1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide

C15H31IN2O — CID 24945734

IUPAC1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide
SMILESCCCCCCCC(=O)N1CC[N+](C)(CC)CC1.[I-]
InChIInChI=1S/C15H31N2O.HI/c1-4-6-7-8-9-10-15(18)16-11-13-17(3,5-2)14-12-16;/h4-14H2,1-3H3;1H/q+1;/p-1
InChIKeySPNVXBAQDUKWDB-UHFFFAOYSA-M
MW382.33 g/mol
LogP-0.34
Rot. Bonds7

About 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide

1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide (PubChem CID 24945734) has the molecular formula C15H31IN2O and a molecular weight of 382.33 g/mol. Its IUPAC name is 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide.

Molecular Properties

Compound Name1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide
PubChem CID24945734
Molecular FormulaC15H31IN2O
Molecular Weight382.33 g/mol
Exact Mass382.15
IUPAC Name1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide
SMILESCCCCCCCC(=O)N1CC[N+](C)(CC)CC1.[I-]
InChIInChI=1S/C15H31N2O.HI/c1-4-6-7-8-9-10-15(18)16-11-13-17(3,5-2)14-12-16;/h4-14H2,1-3H3;1H/q+1;/p-1
InChIKeySPNVXBAQDUKWDB-UHFFFAOYSA-M
XLogP-0.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one
CID 24945823
1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide
CID 68603409
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
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
(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one
CID 5475226
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
1-(4-methylpiperidin-1-yl)tetradecan-1-one
CID 10425459
1-piperazin-1-ylpentadecan-1-one
CID 126705881

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide?
The IUPAC name of 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide (CID 24945734) is 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide.
What is the SMILES notation for 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide?
The canonical SMILES for 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide is CCCCCCCC(=O)N1CC[N+](C)(CC)CC1.[I-].
What is the InChIKey of 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide?
The InChIKey is SPNVXBAQDUKWDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H31N2O.HI/c1-4-6-7-8-9-10-15(18)16-11-13-17(3,5-2)14-12-16;/h4-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide?
1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide has a molecular weight of 382.33 g/mol, XLogP of -0.34, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide is sourced from PubChem (CID 24945734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).