4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide

C70H134N2O3S — CID 22982240

IUPAC4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide
SMILESCCCCCC(CC(CC)(CC)CC)(CC(CC)(CC)CC)CC(CC(CC)(CC)CC)(CC(CC(CC)(CC)CC)(CC(CC)(CC)CC)CC(CC)(CC)CC)CC(C)(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C70H134N2O3S/c1-22-42-43-48-68(50-62(24-3,25-4)26-5,51-63(27-6,28-7)29-8)56-69(52-64(30-9,31-10)32-11,49-61(21,23-2)60(73)72-58-44-46-59(47-45-58)76(71,74)75)57-70(53-65(33-12,34-13)35-14,54-66(36-15,37-16)38-17)55-67(39-18,40-19)41-20/h44-47H,22-43,48-57H2,1-21H3,(H,72,73)(H2,71,74,75)
InChIKeyKYAKILNOHBPPMV-UHFFFAOYSA-N
MW1083.92 g/mol
LogP23.04
Rot. Bonds44

About 4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide

4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide (PubChem CID 22982240) has the molecular formula C70H134N2O3S and a molecular weight of 1083.92 g/mol. Its IUPAC name is 4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide.

Molecular Properties

Compound Name4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide
PubChem CID22982240
Molecular FormulaC70H134N2O3S
Molecular Weight1083.92 g/mol
Exact Mass1083.01
IUPAC Name4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide
SMILESCCCCCC(CC(CC)(CC)CC)(CC(CC)(CC)CC)CC(CC(CC)(CC)CC)(CC(CC(CC)(CC)CC)(CC(CC)(CC)CC)CC(CC)(CC)CC)CC(C)(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C70H134N2O3S/c1-22-42-43-48-68(50-62(24-3,25-4)26-5,51-63(27-6,28-7)29-8)56-69(52-64(30-9,31-10)32-11,49-61(21,23-2)60(73)72-58-44-46-59(47-45-58)76(71,74)75)57-70(53-65(33-12,34-13)35-14,54-66(36-15,37-16)38-17)55-67(39-18,40-19)41-20/h44-47H,22-43,48-57H2,1-21H3,(H,72,73)(H2,71,74,75)
InChIKeyKYAKILNOHBPPMV-UHFFFAOYSA-N
XLogP23.04
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.92
LogP ≤ 523.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide?
The IUPAC name of 4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide (CID 22982240) is 4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide.
What is the SMILES notation for 4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide?
The canonical SMILES for 4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide is CCCCCC(CC(CC)(CC)CC)(CC(CC)(CC)CC)CC(CC(CC)(CC)CC)(CC(CC(CC)(CC)CC)(CC(CC)(CC)CC)CC(CC)(CC)CC)CC(C)(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide?
The InChIKey is KYAKILNOHBPPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H134N2O3S/c1-22-42-43-48-68(50-62(24-3,25-4)26-5,51-63(27-6,28-7)29-8)56-69(52-64(30-9,31-10)32-11,49-61(21,23-2)60(73)72-58-44-46-59(47-45-58)76(71,74)75)57-70(53-65(33-12,34-13)35-14,54-66(36-15,37-16)38-17)55-67(39-18,40-19)41-20/h44-47H,22-43,48-57H2,1-21H3,(H,72,73)(H2,71,74,75).
What are the key properties of 4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide?
4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide has a molecular weight of 1083.92 g/mol, XLogP of 23.04, 44 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-4,6,6-tris(2,2-diethylbutyl)-2-ethyl-2-methyl-N-(4-sulfamoylphenyl)undecanamide is sourced from PubChem (CID 22982240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).