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

C25H46F3N5OS — CID 21405901

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

1-methyl-N-octadecyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (PubChem CID 21405901) has the molecular formula C25H46F3N5OS and a molecular weight of 521.74 g/mol. Its IUPAC name is 1-methyl-N-octadecyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.

Molecular Properties

• Compound Name: 1-methyl-N-octadecyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
• PubChem CID: 21405901
• Molecular Formula: C25H46F3N5OS
• Molecular Weight: 521.74 g/mol
• Exact Mass: 521.34
• IUPAC Name: 1-methyl-N-octadecyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
• SMILES: CCCCCCCCCCCCCCCCCCNC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
• InChI: InChI=1S/C25H46F3N5OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-22-20-32(2)21-33(22,34)24-31-30-23(35-24)25(26,27)28/h22,29H,3-21H2,1-2H3
• InChIKey: JKAMCTFUZNQWQQ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.74
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-octadecyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?

The IUPAC name of 1-methyl-N-octadecyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (CID 21405901) is 1-methyl-N-octadecyl-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-octadecyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?

The canonical SMILES for 1-methyl-N-octadecyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is CCCCCCCCCCCCCCCCCCNC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1.

What is the InChIKey of 1-methyl-N-octadecyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?

The InChIKey is JKAMCTFUZNQWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46F3N5OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-22-20-32(2)21-33(22,34)24-31-30-23(35-24)25(26,27)28/h22,29H,3-21H2,1-2H3.

What are the key properties of 1-methyl-N-octadecyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?

1-methyl-N-octadecyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine has a molecular weight of 521.74 g/mol, XLogP of 7.44, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-octadecyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is sourced from PubChem (CID 21405901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).