5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C52H96N16 — CID 91204529

IUPAC5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCN1CCN(C2CCCC3C4NC(NC5NC(NC6NC(NC7NC(N4)C4C7CCCC4N4CCN(C)CC4)C4C6CCCC4N4CCN(C)CC4)C4C5CCCC4N4CCN(C)CC4)C32)CC1
InChIInChI=1S/C52H96N16/c1-61-17-25-65(26-18-61)37-13-5-9-33-41(37)49-53-45(33)58-50-43-35(11-7-15-39(43)67-29-21-63(3)22-30-67)47(55-50)60-52-44-36(12-8-16-40(44)68-31-23-64(4)24-32-68)48(56-52)59-51-42-34(46(54-51)57-49)10-6-14-38(42)66-27-19-62(2)20-28-66/h33-60H,5-32H2,1-4H3
InChIKeyYKIPZNKRKMORKB-UHFFFAOYSA-N
MW945.45 g/mol
LogP-0.49
Rot. Bonds4

About 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 91204529) has the molecular formula C52H96N16 and a molecular weight of 945.45 g/mol. Its IUPAC name is 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID91204529
Molecular FormulaC52H96N16
Molecular Weight945.45 g/mol
Exact Mass944.80
IUPAC Name5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCN1CCN(C2CCCC3C4NC(NC5NC(NC6NC(NC7NC(N4)C4C7CCCC4N4CCN(C)CC4)C4C6CCCC4N4CCN(C)CC4)C4C5CCCC4N4CCN(C)CC4)C32)CC1
InChIInChI=1S/C52H96N16/c1-61-17-25-65(26-18-61)37-13-5-9-33-41(37)49-53-45(33)58-50-43-35(11-7-15-39(43)67-29-21-63(3)22-30-67)47(55-50)60-52-44-36(12-8-16-40(44)68-31-23-64(4)24-32-68)48(56-52)59-51-42-34(46(54-51)57-49)10-6-14-38(42)66-27-19-62(2)20-28-66/h33-60H,5-32H2,1-4H3
InChIKeyYKIPZNKRKMORKB-UHFFFAOYSA-N
XLogP-0.49
TPSA122.16 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.45
LogP ≤ 5-0.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 91204529) is 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is CN1CCN(C2CCCC3C4NC(NC5NC(NC6NC(NC7NC(N4)C4C7CCCC4N4CCN(C)CC4)C4C6CCCC4N4CCN(C)CC4)C4C5CCCC4N4CCN(C)CC4)C32)CC1.
What is the InChIKey of 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is YKIPZNKRKMORKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H96N16/c1-61-17-25-65(26-18-61)37-13-5-9-33-41(37)49-53-45(33)58-50-43-35(11-7-15-39(43)67-29-21-63(3)22-30-67)47(55-50)60-52-44-36(12-8-16-40(44)68-31-23-64(4)24-32-68)48(56-52)59-51-42-34(46(54-51)57-49)10-6-14-38(42)66-27-19-62(2)20-28-66/h33-60H,5-32H2,1-4H3.
What are the key properties of 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 945.45 g/mol, XLogP of -0.49, 4 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 91204529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).