5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate

C25H32N4O2S — CID 4918503

IUPAC5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
SMILESO=c1[nH]c(=S)n(CCC2=CCCCC2)c([O-])c1/C=N/C1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O2S/c30-23-22(24(31)29(25(32)27-23)16-11-19-7-3-1-4-8-19)17-26-21-12-14-28(15-13-21)18-20-9-5-2-6-10-20/h2,5-7,9-10,17,21,31H,1,3-4,8,11-16,18H2,(H,27,30,32)/b26-17+
InChIKeyJLYAKAMHBZBORK-YZSQISJMSA-N
MW452.62 g/mol
LogP2.54
Rot. Bonds7

About 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate

5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate (PubChem CID 4918503) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
PubChem CID4918503
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
SMILESO=c1[nH]c(=S)n(CCC2=CCCCC2)c([O-])c1/C=N/C1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O2S/c30-23-22(24(31)29(25(32)27-23)16-11-19-7-3-1-4-8-19)17-26-21-12-14-28(15-13-21)18-20-9-5-2-6-10-20/h2,5-7,9-10,17,21,31H,1,3-4,8,11-16,18H2,(H,27,30,32)/b26-17+
InChIKeyJLYAKAMHBZBORK-YZSQISJMSA-N
XLogP2.54
TPSA77.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The IUPAC name of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate (CID 4918503) is 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate.
What is the SMILES notation for 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The canonical SMILES for 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate is O=c1[nH]c(=S)n(CCC2=CCCCC2)c([O-])c1/C=N/C1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The InChIKey is JLYAKAMHBZBORK-YZSQISJMSA-N. The full InChI is InChI=1S/C25H32N4O2S/c30-23-22(24(31)29(25(32)27-23)16-11-19-7-3-1-4-8-19)17-26-21-12-14-28(15-13-21)18-20-9-5-2-6-10-20/h2,5-7,9-10,17,21,31H,1,3-4,8,11-16,18H2,(H,27,30,32)/b26-17+.
What are the key properties of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?
5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 452.62 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(cyclohexen-1-yl)ethyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 4918503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).