1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone

C24H25N3O2 — CID 10430314

IUPAC1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CC[N+]([O-])(Cc2cccnc2)CC1
InChIInChI=1S/C24H25N3O2/c28-24(23(21-9-3-1-4-10-21)22-11-5-2-6-12-22)26-14-16-27(29,17-15-26)19-20-8-7-13-25-18-20/h1-13,18,23H,14-17,19H2
InChIKeyRTLDGXJSLFCQSJ-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.57
Rot. Bonds5

About 1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone

1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone (PubChem CID 10430314) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
PubChem CID10430314
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CC[N+]([O-])(Cc2cccnc2)CC1
InChIInChI=1S/C24H25N3O2/c28-24(23(21-9-3-1-4-10-21)22-11-5-2-6-12-22)26-14-16-27(29,17-15-26)19-20-8-7-13-25-18-20/h1-13,18,23H,14-17,19H2
InChIKeyRTLDGXJSLFCQSJ-UHFFFAOYSA-N
XLogP3.57
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone (CID 10430314) is 1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone is O=C(C(c1ccccc1)c1ccccc1)N1CC[N+]([O-])(Cc2cccnc2)CC1.
What is the InChIKey of 1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone?
The InChIKey is RTLDGXJSLFCQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c28-24(23(21-9-3-1-4-10-21)22-11-5-2-6-12-22)26-14-16-27(29,17-15-26)19-20-8-7-13-25-18-20/h1-13,18,23H,14-17,19H2.
What are the key properties of 1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone?
1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone has a molecular weight of 387.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxido-4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 10430314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).