11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol

C80H152N8S — CID 173135610

IUPAC11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol
SMILESCCCCCCC1CCC(CCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(CCCCCC)CCC(CCCCCC)C63)C3C(CCCCCC)CCC(CCCCCC)C53)C3C(CCCCCCCCCCCS)CCC(C)C43)C12
InChIInChI=1S/C80H152N8S/c1-8-14-20-33-41-59-50-51-60(42-34-21-15-9-2)68-67(59)75-82-73-65-57(7)48-49-58(47-39-31-29-27-26-28-30-32-40-56-89)66(65)74(81-73)83-76-69-61(43-35-22-16-10-3)52-53-62(44-36-23-17-11-4)70(69)78(85-76)87-80-72-64(46-38-25-19-13-6)55-54-63(45-37-24-18-12-5)71(72)79(88-80)86-77(68)84-75/h57-89H,8-56H2,1-7H3
InChIKeyXJQKFRFTJHQMPI-UHFFFAOYSA-N
MW1258.22 g/mol
LogP20.09
Rot. Bonds41

About 11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol

11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol (PubChem CID 173135610) has the molecular formula C80H152N8S and a molecular weight of 1258.22 g/mol. Its IUPAC name is 11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol.

Molecular Properties

Compound Name11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol
PubChem CID173135610
Molecular FormulaC80H152N8S
Molecular Weight1258.22 g/mol
Exact Mass1257.19
IUPAC Name11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol
SMILESCCCCCCC1CCC(CCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(CCCCCC)CCC(CCCCCC)C63)C3C(CCCCCC)CCC(CCCCCC)C53)C3C(CCCCCCCCCCCS)CCC(C)C43)C12
InChIInChI=1S/C80H152N8S/c1-8-14-20-33-41-59-50-51-60(42-34-21-15-9-2)68-67(59)75-82-73-65-57(7)48-49-58(47-39-31-29-27-26-28-30-32-40-56-89)66(65)74(81-73)83-76-69-61(43-35-22-16-10-3)52-53-62(44-36-23-17-11-4)70(69)78(85-76)87-80-72-64(46-38-25-19-13-6)55-54-63(45-37-24-18-12-5)71(72)79(88-80)86-77(68)84-75/h57-89H,8-56H2,1-7H3
InChIKeyXJQKFRFTJHQMPI-UHFFFAOYSA-N
XLogP20.09
TPSA96.24 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.22
LogP ≤ 520.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol with MolForge

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Related Compounds

5,8,14,17,23,26,32,35-octahexyl-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 91407305
nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-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 173272093
5-hexyl-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 173214391
2-methyl-7-pentylbicyclo[3.2.0]heptane
CID 91211624
1-methyl-2-pentadecylcyclopropane
CID 54385825
5,8,14,17,23,26-hexabutoxy-32,35-dihexyl-6,7,15,16,24,25-hexapyridin-4-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 173259864
5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-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 91154781
decane-1-thiol
CID 8917
octadecane-1-thiol;octane-1-thiol
CID 158706451
decane-1-thiol;undecane-1-thiol
CID 174806736
dodecane-1-thiol
CID 8195
3-ethyl-1-hexyl-4-methyl-2-propylcyclohexane
CID 123913316

Frequently Asked Questions

What is the IUPAC name of 11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol?
The IUPAC name of 11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol (CID 173135610) is 11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol.
What is the SMILES notation for 11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol?
The canonical SMILES for 11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol is CCCCCCC1CCC(CCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(CCCCCC)CCC(CCCCCC)C63)C3C(CCCCCC)CCC(CCCCCC)C53)C3C(CCCCCCCCCCCS)CCC(C)C43)C12.
What is the InChIKey of 11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol?
The InChIKey is XJQKFRFTJHQMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H152N8S/c1-8-14-20-33-41-59-50-51-60(42-34-21-15-9-2)68-67(59)75-82-73-65-57(7)48-49-58(47-39-31-29-27-26-28-30-32-40-56-89)66(65)74(81-73)83-76-69-61(43-35-22-16-10-3)52-53-62(44-36-23-17-11-4)70(69)78(85-76)87-80-72-64(46-38-25-19-13-6)55-54-63(45-37-24-18-12-5)71(72)79(88-80)86-77(68)84-75/h57-89H,8-56H2,1-7H3.
What are the key properties of 11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol?
11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol has a molecular weight of 1258.22 g/mol, XLogP of 20.09, 41 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol is sourced from PubChem (CID 173135610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).