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

C27H23N4S+ — CID 10673895

IUPAC2-[5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESNCCc1nnc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)s1
InChIInChI=1S/C27H23N4S/c28-17-16-26-29-30-27(32-26)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,16-17,28H2/q+1
InChIKeyRODZNOMXUOWKJH-UHFFFAOYSA-N
MW435.58 g/mol
LogP5.32
Rot. Bonds6

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

2-[5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethanamine (PubChem CID 10673895) has the molecular formula C27H23N4S+ and a molecular weight of 435.58 g/mol. Its IUPAC name is 2-[5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethanamine
PubChem CID10673895
Molecular FormulaC27H23N4S+
Molecular Weight435.58 g/mol
Exact Mass435.16
IUPAC Name2-[5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESNCCc1nnc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)s1
InChIInChI=1S/C27H23N4S/c28-17-16-26-29-30-27(32-26)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,16-17,28H2/q+1
InChIKeyRODZNOMXUOWKJH-UHFFFAOYSA-N
XLogP5.32
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 ≤ 55.32
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-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 10578247
5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate
CID 10506838
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
2-(5-phenylpyrimidin-2-yl)ethanamine
CID 63317648
3-methyl-5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,2-thiazole
CID 3337384
2,4-diphenyl-6-propyl-1-(2H-tetrazol-5-yl)pyridin-1-ium
CID 10914805
2-[5-(5-methylfuran-3-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 114823788
2-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)ethanamine;hydrochloride
CID 82020637
2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 142748320
carbanide;1-methyl-2,4,6-triphenylpyridin-1-ium
CID 160651520
oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium
CID 21324133
2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 80502983

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethanamine (CID 10673895) is 2-[5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethanamine is NCCc1nnc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)s1.
What is the InChIKey of 2-[5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethanamine?
The InChIKey is RODZNOMXUOWKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N4S/c28-17-16-26-29-30-27(32-26)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,16-17,28H2/q+1.
What are the key properties of 2-[5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethanamine?
2-[5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethanamine has a molecular weight of 435.58 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,3,4-thiadiazol-2-yl]ethanamine is sourced from PubChem (CID 10673895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).