5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

C27H23N4S+ — CID 10578247

IUPAC5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)s1
InChIInChI=1S/C27H23N4S/c28-27-30-29-26(32-27)16-17-31-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(31)22-14-8-3-9-15-22/h1-15,18-19H,16-17H2,(H2,28,30)/q+1
InChIKeyRGBSUBZVGDDSTE-UHFFFAOYSA-N
MW435.58 g/mol
LogP5.65
Rot. Bonds6

About 5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 10578247) has the molecular formula C27H23N4S+ and a molecular weight of 435.58 g/mol. Its IUPAC name is 5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID10578247
Molecular FormulaC27H23N4S+
Molecular Weight435.58 g/mol
Exact Mass435.16
IUPAC Name5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)s1
InChIInChI=1S/C27H23N4S/c28-27-30-29-26(32-27)16-17-31-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(31)22-14-8-3-9-15-22/h1-15,18-19H,16-17H2,(H2,28,30)/q+1
InChIKeyRGBSUBZVGDDSTE-UHFFFAOYSA-N
XLogP5.65
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate
CID 10506838
2-[5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 10673895
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanol tetrafluoroborate
CID 11070211
5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-amine
CID 2875916
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate
CID 3657877
2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate
CID 13113563
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]benzenesulfonamide
CID 92659518
trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine
CID 44888214
1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 12564811
2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium
CID 4556019
5-[2-(2-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 6486679
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-phenylquinoline-4-carboxamide
CID 92659633

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 10578247) is 5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(CC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)s1.
What is the InChIKey of 5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is RGBSUBZVGDDSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N4S/c28-27-30-29-26(32-27)16-17-31-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(31)22-14-8-3-9-15-22/h1-15,18-19H,16-17H2,(H2,28,30)/q+1.
What are the key properties of 5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 435.58 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 10578247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).