4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide

C21H36N6O4S2 — CID 22600926

IUPAC4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide
SMILESCCCCC(CC)CNS(=O)(=O)c1nc(C#N)c(C#N)n1S(=O)(=O)NCC(CC)CCCC
InChIInChI=1S/C21H36N6O4S2/c1-5-9-11-17(7-3)15-24-32(28,29)21-26-19(13-22)20(14-23)27(21)33(30,31)25-16-18(8-4)12-10-6-2/h17-18,24-25H,5-12,15-16H2,1-4H3
InChIKeyIXTJUZZKCYAMAS-UHFFFAOYSA-N
MW500.69 g/mol
LogP3.02
Rot. Bonds16

About 4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide

4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide (PubChem CID 22600926) has the molecular formula C21H36N6O4S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide.

Molecular Properties

Compound Name4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide
PubChem CID22600926
Molecular FormulaC21H36N6O4S2
Molecular Weight500.69 g/mol
Exact Mass500.22
IUPAC Name4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide
SMILESCCCCC(CC)CNS(=O)(=O)c1nc(C#N)c(C#N)n1S(=O)(=O)NCC(CC)CCCC
InChIInChI=1S/C21H36N6O4S2/c1-5-9-11-17(7-3)15-24-32(28,29)21-26-19(13-22)20(14-23)27(21)33(30,31)25-16-18(8-4)12-10-6-2/h17-18,24-25H,5-12,15-16H2,1-4H3
InChIKeyIXTJUZZKCYAMAS-UHFFFAOYSA-N
XLogP3.02
TPSA157.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 12095273
CID 12095273

Frequently Asked Questions

What is the IUPAC name of 4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide?
The IUPAC name of 4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide (CID 22600926) is 4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide.
What is the SMILES notation for 4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide?
The canonical SMILES for 4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide is CCCCC(CC)CNS(=O)(=O)c1nc(C#N)c(C#N)n1S(=O)(=O)NCC(CC)CCCC.
What is the InChIKey of 4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide?
The InChIKey is IXTJUZZKCYAMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O4S2/c1-5-9-11-17(7-3)15-24-32(28,29)21-26-19(13-22)20(14-23)27(21)33(30,31)25-16-18(8-4)12-10-6-2/h17-18,24-25H,5-12,15-16H2,1-4H3.
What are the key properties of 4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide?
4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide has a molecular weight of 500.69 g/mol, XLogP of 3.02, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyano-1-N,2-N-bis(2-ethylhexyl)imidazole-1,2-disulfonamide is sourced from PubChem (CID 22600926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).