4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate

C56H54N2O10S2 — CID 88713048

IUPAC4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].COS(=O)(=O)[O-].C[N+]1(C2(c3c4ccccc4c(-c4ccccc4)c4c(C5([N+]6(C)CCOCC6)C6=CC=C5C=C6)c5ccccc5c(-c5ccccc5)c34)C3=CC=C2C=C3)CCOCC1
InChIInChI=1S/C54H48N2O2.2CH4O4S/c1-55(29-33-57-34-30-55)53(39-21-22-40(53)24-23-39)51-45-19-11-9-17-43(45)48(38-15-7-4-8-16-38)50-49(51)47(37-13-5-3-6-14-37)44-18-10-12-20-46(44)52(50)54(41-25-26-42(54)28-27-41)56(2)31-35-58-36-32-56;2*1-5-6(2,3)4/h3-28H,29-36H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2
InChIKeyYNICMYLXIWKUAX-UHFFFAOYSA-L
MW979.19 g/mol
LogP8.88
Rot. Bonds8

About 4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate

4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate (PubChem CID 88713048) has the molecular formula C56H54N2O10S2 and a molecular weight of 979.19 g/mol. Its IUPAC name is 4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate.

Molecular Properties

Compound Name4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate
PubChem CID88713048
Molecular FormulaC56H54N2O10S2
Molecular Weight979.19 g/mol
Exact Mass978.32
IUPAC Name4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].COS(=O)(=O)[O-].C[N+]1(C2(c3c4ccccc4c(-c4ccccc4)c4c(C5([N+]6(C)CCOCC6)C6=CC=C5C=C6)c5ccccc5c(-c5ccccc5)c34)C3=CC=C2C=C3)CCOCC1
InChIInChI=1S/C54H48N2O2.2CH4O4S/c1-55(29-33-57-34-30-55)53(39-21-22-40(53)24-23-39)51-45-19-11-9-17-43(45)48(38-15-7-4-8-16-38)50-49(51)47(37-13-5-3-6-14-37)44-18-10-12-20-46(44)52(50)54(41-25-26-42(54)28-27-41)56(2)31-35-58-36-32-56;2*1-5-6(2,3)4/h3-28H,29-36H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2
InChIKeyYNICMYLXIWKUAX-UHFFFAOYSA-L
XLogP8.88
TPSA151.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.19
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate?
The IUPAC name of 4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate (CID 88713048) is 4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate.
What is the SMILES notation for 4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate?
The canonical SMILES for 4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate is COS(=O)(=O)[O-].COS(=O)(=O)[O-].C[N+]1(C2(c3c4ccccc4c(-c4ccccc4)c4c(C5([N+]6(C)CCOCC6)C6=CC=C5C=C6)c5ccccc5c(-c5ccccc5)c34)C3=CC=C2C=C3)CCOCC1.
What is the InChIKey of 4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate?
The InChIKey is YNICMYLXIWKUAX-UHFFFAOYSA-L. The full InChI is InChI=1S/C54H48N2O2.2CH4O4S/c1-55(29-33-57-34-30-55)53(39-21-22-40(53)24-23-39)51-45-19-11-9-17-43(45)48(38-15-7-4-8-16-38)50-49(51)47(37-13-5-3-6-14-37)44-18-10-12-20-46(44)52(50)54(41-25-26-42(54)28-27-41)56(2)31-35-58-36-32-56;2*1-5-6(2,3)4/h3-28H,29-36H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2.
What are the key properties of 4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate?
4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate has a molecular weight of 979.19 g/mol, XLogP of 8.88, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[7-[11-[7-(4-methylmorpholin-4-ium-4-yl)-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]-6,12-diphenyltetracen-5-yl]-7-bicyclo[2.2.1]hepta-1,3,5-trienyl]morpholin-4-ium;methyl sulfate is sourced from PubChem (CID 88713048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).