3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate

C37H47N5O6S2 — CID 3488980

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
SMILESCOc1ccc(C(c2c([O-])n(CCC3=CCCCC3)c(=S)[nH]c2=O)c2c(O)n(CCC3=CCCCC3)c(=S)[nH]c2=O)cc1C[NH+]1CCOCC1
InChIInChI=1S/C37H47N5O6S2/c1-47-28-13-12-26(22-27(28)23-40-18-20-48-21-19-40)29(30-32(43)38-36(49)41(34(30)45)16-14-24-8-4-2-5-9-24)31-33(44)39-37(50)42(35(31)46)17-15-25-10-6-3-7-11-25/h8,10,12-13,22,29,45-46H,2-7,9,11,14-21,23H2,1H3,(H,38,43,49)(H,39,44,50)
InChIKeyDIBWAJQTTSDYBJ-UHFFFAOYSA-N
MW721.95 g/mol
LogP4.29
Rot. Bonds12

About 3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate

3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate (PubChem CID 3488980) has the molecular formula C37H47N5O6S2 and a molecular weight of 721.95 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
PubChem CID3488980
Molecular FormulaC37H47N5O6S2
Molecular Weight721.95 g/mol
Exact Mass721.30
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
SMILESCOc1ccc(C(c2c([O-])n(CCC3=CCCCC3)c(=S)[nH]c2=O)c2c(O)n(CCC3=CCCCC3)c(=S)[nH]c2=O)cc1C[NH+]1CCOCC1
InChIInChI=1S/C37H47N5O6S2/c1-47-28-13-12-26(22-27(28)23-40-18-20-48-21-19-40)29(30-32(43)38-36(49)41(34(30)45)16-14-24-8-4-2-5-9-24)31-33(44)39-37(50)42(35(31)46)17-15-25-10-6-3-7-11-25/h8,10,12-13,22,29,45-46H,2-7,9,11,14-21,23H2,1H3,(H,38,43,49)(H,39,44,50)
InChIKeyDIBWAJQTTSDYBJ-UHFFFAOYSA-N
XLogP4.29
TPSA141.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.95
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate (CID 3488980) is 3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate is COc1ccc(C(c2c([O-])n(CCC3=CCCCC3)c(=S)[nH]c2=O)c2c(O)n(CCC3=CCCCC3)c(=S)[nH]c2=O)cc1C[NH+]1CCOCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The InChIKey is DIBWAJQTTSDYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O6S2/c1-47-28-13-12-26(22-27(28)23-40-18-20-48-21-19-40)29(30-32(43)38-36(49)41(34(30)45)16-14-24-8-4-2-5-9-24)31-33(44)39-37(50)42(35(31)46)17-15-25-10-6-3-7-11-25/h8,10,12-13,22,29,45-46H,2-7,9,11,14-21,23H2,1H3,(H,38,43,49)(H,39,44,50).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?
3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 721.95 g/mol, XLogP of 4.29, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 3488980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).