1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide

C44H84N2O4S2 — CID 168911420

IUPAC1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide
SMILESCCCCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1cccc(S(=O)(=O)N(C)CCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C44H84N2O4S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-45(3)51(47,48)43-38-37-39-44(42-43)52(49,50)46(4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-39,42H,5-36,40-41H2,1-4H3
InChIKeyOFBLCJKGLUZNDD-UHFFFAOYSA-N
MW769.30 g/mol
LogP13.45
Rot. Bonds38

About 1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide

1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide (PubChem CID 168911420) has the molecular formula C44H84N2O4S2 and a molecular weight of 769.30 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide
PubChem CID168911420
Molecular FormulaC44H84N2O4S2
Molecular Weight769.30 g/mol
Exact Mass768.59
IUPAC Name1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide
SMILESCCCCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1cccc(S(=O)(=O)N(C)CCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C44H84N2O4S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-45(3)51(47,48)43-38-37-39-44(42-43)52(49,50)46(4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-39,42H,5-36,40-41H2,1-4H3
InChIKeyOFBLCJKGLUZNDD-UHFFFAOYSA-N
XLogP13.45
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.30
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide with MolForge

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Related Compounds

3-[butyl(methyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791217
3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride
CID 114958336
3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103924550
3-bromo-N-methyl-N-propylbenzenesulfonamide
CID 60823312
3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid
CID 104651414
3-amino-4-methoxy-N-methyl-N-pentylbenzenesulfonamide
CID 43294579
3-bromo-N-(3-bromopropyl)-N-methylbenzenesulfonamide
CID 106441720
4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
CID 43295273
3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199759
N-methyl-N-(5-phenylpentyl)benzenesulfonamide
CID 22024838
4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide
CID 54917653
N-butyl-4-iodo-N-methylbenzenesulfonamide
CID 4992197

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide?
The IUPAC name of 1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide (CID 168911420) is 1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide.
What is the SMILES notation for 1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide?
The canonical SMILES for 1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide is CCCCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1cccc(S(=O)(=O)N(C)CCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide?
The InChIKey is OFBLCJKGLUZNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84N2O4S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-45(3)51(47,48)43-38-37-39-44(42-43)52(49,50)46(4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-39,42H,5-36,40-41H2,1-4H3.
What are the key properties of 1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide?
1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide has a molecular weight of 769.30 g/mol, XLogP of 13.45, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide is sourced from PubChem (CID 168911420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).