11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione

C57H69N9O9 — CID 45276171

IUPAC11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione
SMILESNCCCOc1cc2c(OCCCN)cc1-c(=O)-n-c1ccccc1-c1cc(OCCCN)c(cc1OCCCN)-c(=O)-n-c1ccccc1-c1cc(OCCCN)c(cc1OCCCN)-c(=O)-n-c1ccccc1-2
InChIInChI=1S/C57H69N9O9/c58-19-7-25-70-49-34-43-52(73-28-10-22-61)31-40(49)37-13-1-4-16-46(37)64-55(67)44-35-50(71-26-8-20-59)41(32-53(44)74-29-11-23-62)38-14-3-6-18-48(38)66-57(69)45-36-51(72-27-9-21-60)42(33-54(45)75-30-12-24-63)39-15-2-5-17-47(39)65-56(43)68/h1-6,13-18,31-36H,7-12,19-30,58-63H2,(H,64,67)(H,65,68)(H,66,69)
InChIKeyVMZMZEXBQMBTNS-UHFFFAOYSA-N
MW1024.23 g/mol
LogP8.82
Rot. Bonds24

About 11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione

11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione (PubChem CID 45276171) has the molecular formula C57H69N9O9 and a molecular weight of 1024.23 g/mol. Its IUPAC name is 11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione.

Molecular Properties

Compound Name11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione
PubChem CID45276171
Molecular FormulaC57H69N9O9
Molecular Weight1024.23 g/mol
Exact Mass1023.52
IUPAC Name11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione
SMILESNCCCOc1cc2c(OCCCN)cc1-c(=O)-n-c1ccccc1-c1cc(OCCCN)c(cc1OCCCN)-c(=O)-n-c1ccccc1-c1cc(OCCCN)c(cc1OCCCN)-c(=O)-n-c1ccccc1-2
InChIInChI=1S/C57H69N9O9/c58-19-7-25-70-49-34-43-52(73-28-10-22-61)31-40(49)37-13-1-4-16-46(37)64-55(67)44-35-50(71-26-8-20-59)41(32-53(44)74-29-11-23-62)38-14-3-6-18-48(38)66-57(69)45-36-51(72-27-9-21-60)42(33-54(45)75-30-12-24-63)39-15-2-5-17-47(39)65-56(43)68/h1-6,13-18,31-36H,7-12,19-30,58-63H2,(H,64,67)(H,65,68)(H,66,69)
InChIKeyVMZMZEXBQMBTNS-UHFFFAOYSA-N
XLogP8.82
TPSA298.80 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001024.23
LogP ≤ 58.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione?
The IUPAC name of 11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione (CID 45276171) is 11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione.
What is the SMILES notation for 11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione?
The canonical SMILES for 11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione is NCCCOc1cc2c(OCCCN)cc1-c(=O)-n-c1ccccc1-c1cc(OCCCN)c(cc1OCCCN)-c(=O)-n-c1ccccc1-c1cc(OCCCN)c(cc1OCCCN)-c(=O)-n-c1ccccc1-2.
What is the InChIKey of 11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione?
The InChIKey is VMZMZEXBQMBTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H69N9O9/c58-19-7-25-70-49-34-43-52(73-28-10-22-61)31-40(49)37-13-1-4-16-46(37)64-55(67)44-35-50(71-26-8-20-59)41(32-53(44)74-29-11-23-62)38-14-3-6-18-48(38)66-57(69)45-36-51(72-27-9-21-60)42(33-54(45)75-30-12-24-63)39-15-2-5-17-47(39)65-56(43)68/h1-6,13-18,31-36H,7-12,19-30,58-63H2,(H,64,67)(H,65,68)(H,66,69).
What are the key properties of 11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione?
11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione has a molecular weight of 1024.23 g/mol, XLogP of 8.82, 24 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 11,23,35,37,39,41-hexakis(3-aminopropoxy)-8,20,32-triazaheptacyclo[32.2.2.210,13.222,25.02,7.014,19.026,31]dotetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41-octadecaene-9,21,33-trione is sourced from PubChem (CID 45276171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).