1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide

C47H88N8O8S4 — CID 157401334

IUPAC1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide
SMILESCC(C(S(=O)(=O)NCCCCCCCCCCC#N)(S(=O)(=O)NCCCCCCCCCCC#N)S(=O)(=O)NCCCCCCCCCCC#N)S(=O)(=O)NCCCCCCCCCCC#N
InChIInChI=1S/C47H88N8O8S4/c1-46(64(56,57)52-42-34-26-18-10-2-6-14-22-30-38-48)47(65(58,59)53-43-35-27-19-11-3-7-15-23-31-39-49,66(60,61)54-44-36-28-20-12-4-8-16-24-32-40-50)67(62,63)55-45-37-29-21-13-5-9-17-25-33-41-51/h46,52-55H,2-37,42-45H2,1H3
InChIKeyBNEWKKAZHYMEFX-UHFFFAOYSA-N
MW1021.54 g/mol
LogP9.84
Rot. Bonds49

About 1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide

1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide (PubChem CID 157401334) has the molecular formula C47H88N8O8S4 and a molecular weight of 1021.54 g/mol. Its IUPAC name is 1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide.

Molecular Properties

Compound Name1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide
PubChem CID157401334
Molecular FormulaC47H88N8O8S4
Molecular Weight1021.54 g/mol
Exact Mass1020.56
IUPAC Name1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide
SMILESCC(C(S(=O)(=O)NCCCCCCCCCCC#N)(S(=O)(=O)NCCCCCCCCCCC#N)S(=O)(=O)NCCCCCCCCCCC#N)S(=O)(=O)NCCCCCCCCCCC#N
InChIInChI=1S/C47H88N8O8S4/c1-46(64(56,57)52-42-34-26-18-10-2-6-14-22-30-38-48)47(65(58,59)53-43-35-27-19-11-3-7-15-23-31-39-49,66(60,61)54-44-36-28-20-12-4-8-16-24-32-40-50)67(62,63)55-45-37-29-21-13-5-9-17-25-33-41-51/h46,52-55H,2-37,42-45H2,1H3
InChIKeyBNEWKKAZHYMEFX-UHFFFAOYSA-N
XLogP9.84
TPSA279.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds49
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.54
LogP ≤ 59.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide with MolForge

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Related Compounds

1-cyano-4-(sulfamoylamino)butane
CID 112689559
N,N'-bis(9-cyanononyl)methanedisulfonamide
CID 161288415
1-N,1-N'-bis(10-cyanodecyl)decane-1,1-disulfonamide
CID 157421795
1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide
CID 159972367
5-(tert-butylsulfamoylamino)pentanenitrile
CID 114807938
1-cyano-4-(dimethylsulfamoylamino)butane
CID 63297084
5-(ethylsulfamoylamino)pentanenitrile
CID 115638449
N-(10-cyanodecyl)decane-1-sulfonamide
CID 152541431
1-N,2-N,3-N-tris(6-cyanohexyl)benzene-1,2,3-trisulfonamide
CID 161168550
N-(3-cyanopropyl)-3-methoxypropane-1-sulfonamide
CID 63290049
henicosanedinitrile
CID 87345062
N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63297230

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide?
The IUPAC name of 1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide (CID 157401334) is 1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide.
What is the SMILES notation for 1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide?
The canonical SMILES for 1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide is CC(C(S(=O)(=O)NCCCCCCCCCCC#N)(S(=O)(=O)NCCCCCCCCCCC#N)S(=O)(=O)NCCCCCCCCCCC#N)S(=O)(=O)NCCCCCCCCCCC#N.
What is the InChIKey of 1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide?
The InChIKey is BNEWKKAZHYMEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H88N8O8S4/c1-46(64(56,57)52-42-34-26-18-10-2-6-14-22-30-38-48)47(65(58,59)53-43-35-27-19-11-3-7-15-23-31-39-49,66(60,61)54-44-36-28-20-12-4-8-16-24-32-40-50)67(62,63)55-45-37-29-21-13-5-9-17-25-33-41-51/h46,52-55H,2-37,42-45H2,1H3.
What are the key properties of 1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide?
1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide has a molecular weight of 1021.54 g/mol, XLogP of 9.84, 49 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide is sourced from PubChem (CID 157401334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).