1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide

C24H33IN2O — CID 3030264

IUPAC1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide
SMILESCCCC[N+]1(C)CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1.[I-]
InChIInChI=1S/C24H33N2O.HI/c1-3-4-17-26(2)18-15-25(16-19-26)24(27)20-23(21-11-7-5-8-12-21)22-13-9-6-10-14-22;/h5-14,23H,3-4,15-20H2,1-2H3;1H/q+1;/p-1
InChIKeyJLZFGCMQEYQMCJ-UHFFFAOYSA-M
MW492.45 g/mol
LogP1.30
Rot. Bonds7

About 1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide

1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide (PubChem CID 3030264) has the molecular formula C24H33IN2O and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide.

Molecular Properties

Compound Name1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide
PubChem CID3030264
Molecular FormulaC24H33IN2O
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC Name1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide
SMILESCCCC[N+]1(C)CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1.[I-]
InChIInChI=1S/C24H33N2O.HI/c1-3-4-17-26(2)18-15-25(16-19-26)24(27)20-23(21-11-7-5-8-12-21)22-13-9-6-10-14-22;/h5-14,23H,3-4,15-20H2,1-2H3;1H/q+1;/p-1
InChIKeyJLZFGCMQEYQMCJ-UHFFFAOYSA-M
XLogP1.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylpiperazin-1-yl)-3,3-diphenylpropan-1-one
CID 20795205
1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one
CID 24944663
1-[4-(methylamino)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 119563055
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
1-(4-aminopiperidin-1-yl)-3,3-diphenylpropan-1-one
CID 28804060
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3,3-diphenylpropan-1-one
CID 7322462
4-(3,3-diphenylpropanoyl)-1-methylpiperazin-2-one
CID 110708065
(3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 98044350
2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate
CID 24842416
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 35610560
1-[4-(6-ethoxypyridazin-3-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 16883534
1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one
CID 10077007

Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide?
The IUPAC name of 1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide (CID 3030264) is 1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide.
What is the SMILES notation for 1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide?
The canonical SMILES for 1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide is CCCC[N+]1(C)CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1.[I-].
What is the InChIKey of 1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide?
The InChIKey is JLZFGCMQEYQMCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H33N2O.HI/c1-3-4-17-26(2)18-15-25(16-19-26)24(27)20-23(21-11-7-5-8-12-21)22-13-9-6-10-14-22;/h5-14,23H,3-4,15-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide?
1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide has a molecular weight of 492.45 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide is sourced from PubChem (CID 3030264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).