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

C64H124N12O8S4 — CID 174046841

IUPAC6-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
SMILESCCCCC(CC)CNS(=O)(=O)C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(S(=O)(=O)NCC(CC)CCCC)CCC63)C3CC(S(=O)(=O)NCC(CC)CCCC)CCC53)C3CC(S(=O)(=O)NCC(CC)CCCC)CCC43)C2C1
InChIInChI=1S/C64H124N12O8S4/c1-9-17-21-41(13-5)37-65-85(77,78)45-25-29-49-53(33-45)61-69-57(49)74-62-55-35-47(87(81,82)67-39-43(15-7)23-19-11-3)27-31-51(55)59(71-62)76-64-56-36-48(88(83,84)68-40-44(16-8)24-20-12-4)28-32-52(56)60(72-64)75-63-54-34-46(26-30-50(54)58(70-63)73-61)86(79,80)66-38-42(14-6)22-18-10-2/h41-76H,9-40H2,1-8H3
InChIKeyBVINHGPVPJNPNF-UHFFFAOYSA-N
MW1318.04 g/mol
LogP7.06
Rot. Bonds32

About 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

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 (PubChem CID 174046841) has the molecular formula C64H124N12O8S4 and a molecular weight of 1318.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID174046841
Molecular FormulaC64H124N12O8S4
Molecular Weight1318.04 g/mol
Exact Mass1316.85
IUPAC Name6-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
SMILESCCCCC(CC)CNS(=O)(=O)C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(S(=O)(=O)NCC(CC)CCCC)CCC63)C3CC(S(=O)(=O)NCC(CC)CCCC)CCC53)C3CC(S(=O)(=O)NCC(CC)CCCC)CCC43)C2C1
InChIInChI=1S/C64H124N12O8S4/c1-9-17-21-41(13-5)37-65-85(77,78)45-25-29-49-53(33-45)61-69-57(49)74-62-55-35-47(87(81,82)67-39-43(15-7)23-19-11-3)27-31-51(55)59(71-62)76-64-56-36-48(88(83,84)68-40-44(16-8)24-20-12-4)28-32-52(56)60(72-64)75-63-54-34-46(26-30-50(54)58(70-63)73-61)86(79,80)66-38-42(14-6)22-18-10-2/h41-76H,9-40H2,1-8H3
InChIKeyBVINHGPVPJNPNF-UHFFFAOYSA-N
XLogP7.06
TPSA280.92 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001318.04
LogP ≤ 57.06
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

N-(2-ethylbutyl)cyclopentanesulfonamide
CID 115613328
N-[(2R)-2-ethylhexyl]methanesulfonamide;molecular hydrogen
CID 145277328
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
N-(2-ethylhexyl)dodecane-1-sulfonamide
CID 20789895
N-(2-ethylhexyl)-3-methylsulfonylcyclohexan-1-amine
CID 107820018
N-[2-(2-hydroxyethyl)pentyl]cyclopentanesulfonamide
CID 113318737
N-(2-ethylhexyl)cyclopropanamine
CID 43163806
N-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-2-ethylhexan-1-amine
CID 107815883
N-[2-(2-chloroethyl)pentyl]oxane-4-sulfonamide
CID 114145876
N-(2-chloro-3-ethylpentyl)cyclopropanesulfonamide
CID 106288751
potassium;1,1-dicyano-N,N'-bis(2-ethylhexyl)methanedisulfonamide;hydride
CID 173197580
N-(2-ethylhexyl)-3-methylcyclopentan-1-amine
CID 64500388

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)CNS(=O)(=O)C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(S(=O)(=O)NCC(CC)CCCC)CCC63)C3CC(S(=O)(=O)NCC(CC)CCCC)CCC53)C3CC(S(=O)(=O)NCC(CC)CCCC)CCC43)C2C1.
What is the InChIKey of 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?
The InChIKey is BVINHGPVPJNPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H124N12O8S4/c1-9-17-21-41(13-5)37-65-85(77,78)45-25-29-49-53(33-45)61-69-57(49)74-62-55-35-47(87(81,82)67-39-43(15-7)23-19-11-3)27-31-51(55)59(71-62)76-64-56-36-48(88(83,84)68-40-44(16-8)24-20-12-4)28-32-52(56)60(72-64)75-63-54-34-46(26-30-50(54)58(70-63)73-61)86(79,80)66-38-42(14-6)22-18-10-2/h41-76H,9-40H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 1318.04 g/mol, XLogP of 7.06, 32 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-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 is sourced from PubChem (CID 174046841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).