1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide

C18H28N6O4S2 — CID 161077675

IUPAC1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide
SMILESCC(S(=O)(=O)N(CCCC#N)CCCC#N)S(=O)(=O)N(CCCC#N)CCCC#N
InChIInChI=1S/C18H28N6O4S2/c1-18(29(25,26)23(14-6-2-10-19)15-7-3-11-20)30(27,28)24(16-8-4-12-21)17-9-5-13-22/h18H,2-9,14-17H2,1H3
InChIKeyUFMOGOBASITRPR-UHFFFAOYSA-N
MW456.59 g/mol
LogP1.81
Rot. Bonds16

About 1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide

1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide (PubChem CID 161077675) has the molecular formula C18H28N6O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide.

Molecular Properties

Compound Name1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide
PubChem CID161077675
Molecular FormulaC18H28N6O4S2
Molecular Weight456.59 g/mol
Exact Mass456.16
IUPAC Name1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide
SMILESCC(S(=O)(=O)N(CCCC#N)CCCC#N)S(=O)(=O)N(CCCC#N)CCCC#N
InChIInChI=1S/C18H28N6O4S2/c1-18(29(25,26)23(14-6-2-10-19)15-7-3-11-20)30(27,28)24(16-8-4-12-21)17-9-5-13-22/h18H,2-9,14-17H2,1H3
InChIKeyUFMOGOBASITRPR-UHFFFAOYSA-N
XLogP1.81
TPSA169.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N,2-N,3-N,3-N-tetrakis(8-cyanooctyl)butane-2,3-disulfonamide
CID 160746486
1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide
CID 172854065
2-N,2-N,2-N',2-N'-tetrakis(8-cyanooctyl)propane-2,2-disulfonamide
CID 159752075
N,N-bis(10-cyanodecyl)sulfamoyl fluoride
CID 160893521
1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide
CID 157431931
methyl 2-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]propanoate
CID 63286662
N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide
CID 159335423
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
3-[2-cyanoethyl(propan-2-yl)amino]propanenitrile
CID 15076035
4-(dimethylamino)butanenitrile;hydrobromide
CID 46786342

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide?
The IUPAC name of 1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide (CID 161077675) is 1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide.
What is the SMILES notation for 1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide?
The canonical SMILES for 1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide is CC(S(=O)(=O)N(CCCC#N)CCCC#N)S(=O)(=O)N(CCCC#N)CCCC#N.
What is the InChIKey of 1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide?
The InChIKey is UFMOGOBASITRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4S2/c1-18(29(25,26)23(14-6-2-10-19)15-7-3-11-20)30(27,28)24(16-8-4-12-21)17-9-5-13-22/h18H,2-9,14-17H2,1H3.
What are the key properties of 1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide?
1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide has a molecular weight of 456.59 g/mol, XLogP of 1.81, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide is sourced from PubChem (CID 161077675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).