dimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate

C40H36N8O6+2 — CID 59780165

IUPACdimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate
SMILESCOC(=O)c1cc2[n+](O)c(c1)-c1cc(C(=O)OC)cc([n+]1O)CN1Cc3cccc(n3)-c3cccc(n3)CN(Cc3cccc(n3)-c3cccc(n3)C1)C2
InChIInChI=1S/C40H36N8O6/c1-53-39(49)25-15-31-23-45-19-27-7-3-11-33(41-27)35-13-5-9-29(43-35)21-46(22-30-10-6-14-36(44-30)34-12-4-8-28(20-45)42-34)24-32-16-26(40(50)54-2)18-38(48(32)52)37(17-25)47(31)51/h3-18,51-52H,19-24H2,1-2H3/q+2
InChIKeyMLAYTOLUENDTKT-UHFFFAOYSA-N
MW724.78 g/mol
LogP3.92
Rot. Bonds2

About dimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate

dimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate (PubChem CID 59780165) has the molecular formula C40H36N8O6+2 and a molecular weight of 724.78 g/mol. Its IUPAC name is dimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate
PubChem CID59780165
Molecular FormulaC40H36N8O6+2
Molecular Weight724.78 g/mol
Exact Mass724.27
IUPAC Namedimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate
SMILESCOC(=O)c1cc2[n+](O)c(c1)-c1cc(C(=O)OC)cc([n+]1O)CN1Cc3cccc(n3)-c3cccc(n3)CN(Cc3cccc(n3)-c3cccc(n3)C1)C2
InChIInChI=1S/C40H36N8O6/c1-53-39(49)25-15-31-23-45-19-27-7-3-11-33(41-27)35-13-5-9-29(43-35)21-46(22-30-10-6-14-36(44-30)34-12-4-8-28(20-45)42-34)24-32-16-26(40(50)54-2)18-38(48(32)52)37(17-25)47(31)51/h3-18,51-52H,19-24H2,1-2H3/q+2
InChIKeyMLAYTOLUENDTKT-UHFFFAOYSA-N
XLogP3.92
TPSA158.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.78
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate?
The IUPAC name of dimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate (CID 59780165) is dimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate.
What is the SMILES notation for dimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate?
The canonical SMILES for dimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate is COC(=O)c1cc2[n+](O)c(c1)-c1cc(C(=O)OC)cc([n+]1O)CN1Cc3cccc(n3)-c3cccc(n3)CN(Cc3cccc(n3)-c3cccc(n3)C1)C2.
What is the InChIKey of dimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate?
The InChIKey is MLAYTOLUENDTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N8O6/c1-53-39(49)25-15-31-23-45-19-27-7-3-11-33(41-27)35-13-5-9-29(43-35)21-46(22-30-10-6-14-36(44-30)34-12-4-8-28(20-45)42-34)24-32-16-26(40(50)54-2)18-38(48(32)52)37(17-25)47(31)51/h3-18,51-52H,19-24H2,1-2H3/q+2.
What are the key properties of dimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate?
dimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate has a molecular weight of 724.78 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 43,44-dihydroxy-1,14,39,40,41,42-hexaza-43,44-diazoniaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10-dicarboxylate is sourced from PubChem (CID 59780165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).