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

C29H59IN2O — CID 24944735

IUPAC1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(CC)CC1.[I-]
InChIInChI=1S/C29H59N2O.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(32)30-25-27-31(3,5-2)28-26-30;/h4-28H2,1-3H3;1H/q+1;/p-1
InChIKeyPAYUEEPJGOLSIJ-UHFFFAOYSA-M
MW578.71 g/mol
LogP5.12
Rot. Bonds21

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

1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide (PubChem CID 24944735) has the molecular formula C29H59IN2O and a molecular weight of 578.71 g/mol. Its IUPAC name is 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide.

Molecular Properties

Compound Name1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide
PubChem CID24944735
Molecular FormulaC29H59IN2O
Molecular Weight578.71 g/mol
Exact Mass578.37
IUPAC Name1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(CC)CC1.[I-]
InChIInChI=1S/C29H59N2O.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(32)30-25-27-31(3,5-2)28-26-30;/h4-28H2,1-3H3;1H/q+1;/p-1
InChIKeyPAYUEEPJGOLSIJ-UHFFFAOYSA-M
XLogP5.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.12
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide?
The IUPAC name of 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide (CID 24944735) is 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide.
What is the SMILES notation for 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide?
The canonical SMILES for 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide is CCCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(CC)CC1.[I-].
What is the InChIKey of 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide?
The InChIKey is PAYUEEPJGOLSIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H59N2O.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(32)30-25-27-31(3,5-2)28-26-30;/h4-28H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide?
1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide has a molecular weight of 578.71 g/mol, XLogP of 5.12, 21 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)docosan-1-one iodide is sourced from PubChem (CID 24944735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).