7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C61H118N12O8S4 — CID 174086791

IUPAC7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCCCCC(CC)CS(=O)(=O)C1CNC2C3NC(NC4NC(NC5C6NCC(S(=O)(=O)CC(CC)CCCC)CC6C(NC6NC(N3)C3CC(S(=O)(=O)CC(CC)CCCC)CNC63)N5C)C3CC(S(=O)(=O)CC(CC)CCCC)CNC43)C2C1
InChIInChI=1S/C61H118N12O8S4/c1-10-18-22-38(14-5)34-82(74,75)42-26-46-50(62-30-42)57-66-54(46)67-58-51-48(28-44(31-63-51)84(78,79)36-40(16-7)24-20-12-3)56(70-58)71-61-53-49(29-45(33-65-53)85(80,81)37-41(17-8)25-21-13-4)60(73(61)9)72-59-52-47(55(68-57)69-59)27-43(32-64-52)83(76,77)35-39(15-6)23-19-11-2/h38-72H,10-37H2,1-9H3
InChIKeyBQLGIHNTQKJOSK-UHFFFAOYSA-N
MW1275.96 g/mol
LogP3.63
Rot. Bonds28

About 7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 174086791) has the molecular formula C61H118N12O8S4 and a molecular weight of 1275.96 g/mol. Its IUPAC name is 7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID174086791
Molecular FormulaC61H118N12O8S4
Molecular Weight1275.96 g/mol
Exact Mass1274.81
IUPAC Name7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCCCCC(CC)CS(=O)(=O)C1CNC2C3NC(NC4NC(NC5C6NCC(S(=O)(=O)CC(CC)CCCC)CC6C(NC6NC(N3)C3CC(S(=O)(=O)CC(CC)CCCC)CNC63)N5C)C3CC(S(=O)(=O)CC(CC)CCCC)CNC43)C2C1
InChIInChI=1S/C61H118N12O8S4/c1-10-18-22-38(14-5)34-82(74,75)42-26-46-50(62-30-42)57-66-54(46)67-58-51-48(28-44(31-63-51)84(78,79)36-40(16-7)24-20-12-3)56(70-58)71-61-53-49(29-45(33-65-53)85(80,81)37-41(17-8)25-21-13-4)60(73(61)9)72-59-52-47(55(68-57)69-59)27-43(32-64-52)83(76,77)35-39(15-6)23-19-11-2/h38-72H,10-37H2,1-9H3
InChIKeyBQLGIHNTQKJOSK-UHFFFAOYSA-N
XLogP3.63
TPSA272.13 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.96
LogP ≤ 53.63
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Analyze 7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Related Compounds

6-N,15-N,24-N,33-N-tetrakis(2-ethylhexyl)-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-6,15,24,33-tetrasulfonamide
CID 174046841
2-ethylhexane-1-sulfonyl iodide
CID 134896154
(3S)-3-(ethenylsulfonylmethyl)heptane
CID 7046547
[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779
4-[(2R)-2-ethylhexyl]sulfonyloxybutyl (2R)-2-ethylhexane-1-sulfonate
CID 98566301
3-ethyl-1-(3-ethylheptylsulfonyl)heptane
CID 57030599
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
sodium;hydride;phenyl 2-ethylhexane-1-sulfonate
CID 174718751
3-(2-ethylhexyl)-2-methylcyclopentan-1-one
CID 64908527
3-heptan-3-yl-3,6-diazabicyclo[3.1.1]heptane
CID 170315477
1-(2-ethylhexyl)-3-methyl-1,4-diazepane
CID 64859197
(3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate
CID 141001871

Frequently Asked Questions

What is the IUPAC name of 7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 174086791) is 7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is CCCCC(CC)CS(=O)(=O)C1CNC2C3NC(NC4NC(NC5C6NCC(S(=O)(=O)CC(CC)CCCC)CC6C(NC6NC(N3)C3CC(S(=O)(=O)CC(CC)CCCC)CNC63)N5C)C3CC(S(=O)(=O)CC(CC)CCCC)CNC43)C2C1.
What is the InChIKey of 7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is BQLGIHNTQKJOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H118N12O8S4/c1-10-18-22-38(14-5)34-82(74,75)42-26-46-50(62-30-42)57-66-54(46)67-58-51-48(28-44(31-63-51)84(78,79)36-40(16-7)24-20-12-3)56(70-58)71-61-53-49(29-45(33-65-53)85(80,81)37-41(17-8)25-21-13-4)60(73(61)9)72-59-52-47(55(68-57)69-59)27-43(32-64-52)83(76,77)35-39(15-6)23-19-11-2/h38-72H,10-37H2,1-9H3.
What are the key properties of 7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 1275.96 g/mol, XLogP of 3.63, 28 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16,25,34-tetrakis(2-ethylhexylsulfonyl)-37-methyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 174086791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).