4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

C56H66N24+8 — CID 122699981

IUPAC4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESCc1c[nH]c(C)[n+]1C1=C([n+]2c(C)c[nH]c2C)c2nc1nc1c(-[n+]3c(C)c[nH]c3C)c(-[n+]3c(C)c[nH]c3C)c(nc3nc(nc4c(-[n+]5c(C)c[nH]c5C)c(-[n+]5c(C)c[nH]c5C)c(n2)n4-[n+]2c(C)c[nH]c2C)C=C3)n1-[n+]1c(C)c[nH]c1C
InChIInChI=1S/C56H58N24/c1-27-19-57-35(9)71(27)45-46(72-28(2)20-58-36(72)10)52-68-51(45)69-55-49(75-31(5)23-61-39(75)13)47(73-29(3)21-59-37(73)11)53(79(55)77-33(7)25-63-41(77)15)66-43-17-18-44(65-43)67-54-48(74-30(4)22-60-38(74)12)50(76-32(6)24-62-40(76)14)56(70-52)80(54)78-34(8)26-64-42(78)16/h17-26H,1-16H3/p+8/b66-43-,66-53-,67-44-,67-54-,69-51-,69-55-,70-52-,70-56-
InChIKeyQTAOSQJIROZEPF-OMQAYWRCSA-V
MW1075.31 g/mol
LogP3.37
Rot. Bonds8

About 4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (PubChem CID 122699981) has the molecular formula C56H66N24+8 and a molecular weight of 1075.31 g/mol. Its IUPAC name is 4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.

Molecular Properties

Compound Name4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
PubChem CID122699981
Molecular FormulaC56H66N24+8
Molecular Weight1075.31 g/mol
Exact Mass1074.59
IUPAC Name4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESCc1c[nH]c(C)[n+]1C1=C([n+]2c(C)c[nH]c2C)c2nc1nc1c(-[n+]3c(C)c[nH]c3C)c(-[n+]3c(C)c[nH]c3C)c(nc3nc(nc4c(-[n+]5c(C)c[nH]c5C)c(-[n+]5c(C)c[nH]c5C)c(n2)n4-[n+]2c(C)c[nH]c2C)C=C3)n1-[n+]1c(C)c[nH]c1C
InChIInChI=1S/C56H58N24/c1-27-19-57-35(9)71(27)45-46(72-28(2)20-58-36(72)10)52-68-51(45)69-55-49(75-31(5)23-61-39(75)13)47(73-29(3)21-59-37(73)11)53(79(55)77-33(7)25-63-41(77)15)66-43-17-18-44(65-43)67-54-48(74-30(4)22-60-38(74)12)50(76-32(6)24-62-40(76)14)56(70-52)80(54)78-34(8)26-64-42(78)16/h17-26H,1-16H3/p+8/b66-43-,66-53-,67-44-,67-54-,69-51-,69-55-,70-52-,70-56-
InChIKeyQTAOSQJIROZEPF-OMQAYWRCSA-V
XLogP3.37
TPSA244.56 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.31
LogP ≤ 53.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The IUPAC name of 4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (CID 122699981) is 4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.
What is the SMILES notation for 4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The canonical SMILES for 4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is Cc1c[nH]c(C)[n+]1C1=C([n+]2c(C)c[nH]c2C)c2nc1nc1c(-[n+]3c(C)c[nH]c3C)c(-[n+]3c(C)c[nH]c3C)c(nc3nc(nc4c(-[n+]5c(C)c[nH]c5C)c(-[n+]5c(C)c[nH]c5C)c(n2)n4-[n+]2c(C)c[nH]c2C)C=C3)n1-[n+]1c(C)c[nH]c1C.
What is the InChIKey of 4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The InChIKey is QTAOSQJIROZEPF-OMQAYWRCSA-V. The full InChI is InChI=1S/C56H58N24/c1-27-19-57-35(9)71(27)45-46(72-28(2)20-58-36(72)10)52-68-51(45)69-55-49(75-31(5)23-61-39(75)13)47(73-29(3)21-59-37(73)11)53(79(55)77-33(7)25-63-41(77)15)66-43-17-18-44(65-43)67-54-48(74-30(4)22-60-38(74)12)50(76-32(6)24-62-40(76)14)56(70-52)80(54)78-34(8)26-64-42(78)16/h17-26H,1-16H3/p+8/b66-43-,66-53-,67-44-,67-54-,69-51-,69-55-,70-52-,70-56-.
What are the key properties of 4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene has a molecular weight of 1075.31 g/mol, XLogP of 3.37, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10,14,15,22,24-octakis(2,4-dimethyl-1H-imidazol-3-ium-3-yl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is sourced from PubChem (CID 122699981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).