2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide

C39H70N6O4S2 — CID 159752075

IUPAC2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide
SMILESCC(C)(S(=O)(=O)N(CCCCCCCCC#N)CCCCCCCCC#N)S(=O)(=O)N(CCCCCCCCC#N)CCCCCCCCC#N
InChIInChI=1S/C39H70N6O4S2/c1-39(2,50(46,47)44(35-27-19-11-3-7-15-23-31-40)36-28-20-12-4-8-16-24-32-41)51(48,49)45(37-29-21-13-5-9-17-25-33-42)38-30-22-14-6-10-18-26-34-43/h3-30,35-38H2,1-2H3
InChIKeyNDTTWBXKIPVKIZ-UHFFFAOYSA-N
MW751.16 g/mol
LogP10.00
Rot. Bonds36

About 2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide

2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide (PubChem CID 159752075) has the molecular formula C39H70N6O4S2 and a molecular weight of 751.16 g/mol. Its IUPAC name is 2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide.

Molecular Properties

Compound Name2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide
PubChem CID159752075
Molecular FormulaC39H70N6O4S2
Molecular Weight751.16 g/mol
Exact Mass750.49
IUPAC Name2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide
SMILESCC(C)(S(=O)(=O)N(CCCCCCCCC#N)CCCCCCCCC#N)S(=O)(=O)N(CCCCCCCCC#N)CCCCCCCCC#N
InChIInChI=1S/C39H70N6O4S2/c1-39(2,50(46,47)44(35-27-19-11-3-7-15-23-31-40)36-28-20-12-4-8-16-24-32-41)51(48,49)45(37-29-21-13-5-9-17-25-33-42)38-30-22-14-6-10-18-26-34-43/h3-30,35-38H2,1-2H3
InChIKeyNDTTWBXKIPVKIZ-UHFFFAOYSA-N
XLogP10.00
TPSA169.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.16
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide with MolForge

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Related Compounds

2-N,2-N,3-N,3-N-tetrakis(8-cyanooctyl)butane-2,3-disulfonamide
CID 160746486
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CID 160893521
N,N-bis(6-cyanohexyl)pentane-1-sulfonamide
CID 161351187
N,N-bis(9-cyanononyl)nonane-1-sulfonamide
CID 161312679
N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide
CID 172815352
1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide
CID 172854065
6-[di(propan-2-yl)amino]hexanenitrile
CID 151784240
1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide
CID 161077675
N-(2-cyanoethyl)-2-methyl-N-(2-methylpropyl)propane-2-sulfonamide
CID 55248307
henicosanedinitrile
CID 87345062
N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide
CID 159335423
7-(diethylamino)heptanenitrile
CID 3857194

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide?
The IUPAC name of 2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide (CID 159752075) is 2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide.
What is the SMILES notation for 2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide?
The canonical SMILES for 2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide is CC(C)(S(=O)(=O)N(CCCCCCCCC#N)CCCCCCCCC#N)S(=O)(=O)N(CCCCCCCCC#N)CCCCCCCCC#N.
What is the InChIKey of 2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide?
The InChIKey is NDTTWBXKIPVKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70N6O4S2/c1-39(2,50(46,47)44(35-27-19-11-3-7-15-23-31-40)36-28-20-12-4-8-16-24-32-41)51(48,49)45(37-29-21-13-5-9-17-25-33-42)38-30-22-14-6-10-18-26-34-43/h3-30,35-38H2,1-2H3.
What are the key properties of 2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide?
2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide has a molecular weight of 751.16 g/mol, XLogP of 10.00, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide is sourced from PubChem (CID 159752075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).