1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine

C15H26F3N5OS — CID 21405969

IUPAC1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCCCCCCCCNC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C15H26F3N5OS/c1-3-4-5-6-7-8-9-19-12-10-22(2)11-23(12,24)14-21-20-13(25-14)15(16,17)18/h12,19H,3-11H2,1-2H3
InChIKeyIUKBAQONBVZRII-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.54
Rot. Bonds9

About 1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine

1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (PubChem CID 21405969) has the molecular formula C15H26F3N5OS and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.

Molecular Properties

Compound Name1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
PubChem CID21405969
Molecular FormulaC15H26F3N5OS
Molecular Weight381.47 g/mol
Exact Mass381.18
IUPAC Name1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCCCCCCCCNC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C15H26F3N5OS/c1-3-4-5-6-7-8-9-19-12-10-22(2)11-23(12,24)14-21-20-13(25-14)15(16,17)18/h12,19H,3-11H2,1-2H3
InChIKeyIUKBAQONBVZRII-UHFFFAOYSA-N
XLogP3.54
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The IUPAC name of 1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (CID 21405969) is 1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.
What is the SMILES notation for 1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The canonical SMILES for 1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is CCCCCCCCNC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The InChIKey is IUKBAQONBVZRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N5OS/c1-3-4-5-6-7-8-9-19-12-10-22(2)11-23(12,24)14-21-20-13(25-14)15(16,17)18/h12,19H,3-11H2,1-2H3.
What are the key properties of 1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine has a molecular weight of 381.47 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-octyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is sourced from PubChem (CID 21405969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).