6-N,15-N,24-N,33-N-tetracyclohexyl-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

C56H100N12O8S4 — CID 174046830

IUPAC6-N,15-N,24-N,33-N-tetracyclohexyl-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
SMILESO=S(=O)(NC1CCCCC1)C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(S(=O)(=O)NC7CCCCC7)CCC63)C3CC(S(=O)(=O)NC6CCCCC6)CCC53)C3CC(S(=O)(=O)NC5CCCCC5)CCC43)C2C1
InChIInChI=1S/C56H100N12O8S4/c69-77(70,65-33-13-5-1-6-14-33)37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(79(73,74)67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(80(75,76)68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(22-26-42(46)50(58-55)61-53)78(71,72)66-34-15-7-2-8-16-34/h33-68H,1-32H2
InChIKeyRCJIWUHGFAMVOQ-UHFFFAOYSA-N
MW1197.76 g/mol
LogP3.53
Rot. Bonds12

About 6-N,15-N,24-N,33-N-tetracyclohexyl-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

6-N,15-N,24-N,33-N-tetracyclohexyl-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 (PubChem CID 174046830) has the molecular formula C56H100N12O8S4 and a molecular weight of 1197.76 g/mol. Its IUPAC name is 6-N,15-N,24-N,33-N-tetracyclohexyl-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.

Molecular Properties

Compound Name6-N,15-N,24-N,33-N-tetracyclohexyl-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
PubChem CID174046830
Molecular FormulaC56H100N12O8S4
Molecular Weight1197.76 g/mol
Exact Mass1196.67
IUPAC Name6-N,15-N,24-N,33-N-tetracyclohexyl-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
SMILESO=S(=O)(NC1CCCCC1)C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(S(=O)(=O)NC7CCCCC7)CCC63)C3CC(S(=O)(=O)NC6CCCCC6)CCC53)C3CC(S(=O)(=O)NC5CCCCC5)CCC43)C2C1
InChIInChI=1S/C56H100N12O8S4/c69-77(70,65-33-13-5-1-6-14-33)37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(79(73,74)67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(80(75,76)68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(22-26-42(46)50(58-55)61-53)78(71,72)66-34-15-7-2-8-16-34/h33-68H,1-32H2
InChIKeyRCJIWUHGFAMVOQ-UHFFFAOYSA-N
XLogP3.53
TPSA280.92 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.76
LogP ≤ 53.53
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze 6-N,15-N,24-N,33-N-tetracyclohexyl-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 with MolForge

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Related Compounds

5-N,14-N,23-N-tricyclohexyl-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-trisulfonamide
CID 174046838
3-(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-6-ylsulfonylamino)propanoic acid
CID 173168972
N-piperidin-4-ylcyclopentanesulfonamide
CID 115752108
N-(4-bromocyclohexyl)cyclohexanesulfonamide
CID 114295814
N-(azepan-4-yl)cyclopentanesulfonamide
CID 107172836
N-cyclohexylsulfamoyl iodide
CID 155625677
copper;azanide;carbanide;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 173397930
24-methylsulfonyl-7,15,25,33-tetrakis(2-sulfoethylsulfamoyl)-16-(3-sulfopropylsulfonyl)-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-sulfonic acid
CID 173471070
N-[4-(bromomethyl)cyclohexyl]cyclohexanesulfonamide
CID 112753043
cyclononylsulfamic acid
CID 67135870
N-cycloheptylmethanesulfonamide
CID 3113423
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;yttrium
CID 173092154

Frequently Asked Questions

What is the IUPAC name of 6-N,15-N,24-N,33-N-tetracyclohexyl-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?
The IUPAC name of 6-N,15-N,24-N,33-N-tetracyclohexyl-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 174046830) is 6-N,15-N,24-N,33-N-tetracyclohexyl-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.
What is the SMILES notation for 6-N,15-N,24-N,33-N-tetracyclohexyl-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?
The canonical SMILES for 6-N,15-N,24-N,33-N-tetracyclohexyl-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 is O=S(=O)(NC1CCCCC1)C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(S(=O)(=O)NC7CCCCC7)CCC63)C3CC(S(=O)(=O)NC6CCCCC6)CCC53)C3CC(S(=O)(=O)NC5CCCCC5)CCC43)C2C1.
What is the InChIKey of 6-N,15-N,24-N,33-N-tetracyclohexyl-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?
The InChIKey is RCJIWUHGFAMVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H100N12O8S4/c69-77(70,65-33-13-5-1-6-14-33)37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(79(73,74)67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(80(75,76)68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(22-26-42(46)50(58-55)61-53)78(71,72)66-34-15-7-2-8-16-34/h33-68H,1-32H2.
What are the key properties of 6-N,15-N,24-N,33-N-tetracyclohexyl-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?
6-N,15-N,24-N,33-N-tetracyclohexyl-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 has a molecular weight of 1197.76 g/mol, XLogP of 3.53, 12 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,15-N,24-N,33-N-tetracyclohexyl-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 is sourced from PubChem (CID 174046830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).