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

C19H34F3N5OS — CID 21405906

IUPACN-dodecyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCCCCCCCCCCCCNC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C19H34F3N5OS/c1-3-4-5-6-7-8-9-10-11-12-13-23-16-14-26(2)15-27(16,28)18-25-24-17(29-18)19(20,21)22/h16,23H,3-15H2,1-2H3
InChIKeyFXVSKZIIGCMUIY-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.10
Rot. Bonds13

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

N-dodecyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (PubChem CID 21405906) has the molecular formula C19H34F3N5OS and a molecular weight of 437.58 g/mol. Its IUPAC name is N-dodecyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.

Molecular Properties

Compound NameN-dodecyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
PubChem CID21405906
Molecular FormulaC19H34F3N5OS
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC NameN-dodecyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine
SMILESCCCCCCCCCCCCNC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C19H34F3N5OS/c1-3-4-5-6-7-8-9-10-11-12-13-23-16-14-26(2)15-27(16,28)18-25-24-17(29-18)19(20,21)22/h16,23H,3-15H2,1-2H3
InChIKeyFXVSKZIIGCMUIY-UHFFFAOYSA-N
XLogP5.10
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.10
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 N-dodecyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The IUPAC name of N-dodecyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine (CID 21405906) is N-dodecyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine.
What is the SMILES notation for N-dodecyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The canonical SMILES for N-dodecyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is CCCCCCCCCCCCNC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1.
What is the InChIKey of N-dodecyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
The InChIKey is FXVSKZIIGCMUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F3N5OS/c1-3-4-5-6-7-8-9-10-11-12-13-23-16-14-26(2)15-27(16,28)18-25-24-17(29-18)19(20,21)22/h16,23H,3-15H2,1-2H3.
What are the key properties of N-dodecyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine?
N-dodecyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine has a molecular weight of 437.58 g/mol, XLogP of 5.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-amine is sourced from PubChem (CID 21405906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).