3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine

C36H36N4S2+2 — CID 3415898

IUPAC3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine
SMILESc1ccc(Nc2scc(-c3ccccc3)[n+]2CCCCCC[n+]2c(-c3ccccc3)csc2Nc2ccccc2)cc1
InChIInChI=1S/C36H34N4S2/c1(15-25-39-33(29-17-7-3-8-18-29)27-41-35(39)37-31-21-11-5-12-22-31)2-16-26-40-34(30-19-9-4-10-20-30)28-42-36(40)38-32-23-13-6-14-24-32/h3-14,17-24,27-28H,1-2,15-16,25-26H2/p+2
InChIKeyBYCMIWUUJSOPGW-UHFFFAOYSA-P
MW588.85 g/mol
LogP9.47
Rot. Bonds13

About 3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine

3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine (PubChem CID 3415898) has the molecular formula C36H36N4S2+2 and a molecular weight of 588.85 g/mol. Its IUPAC name is 3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine
PubChem CID3415898
Molecular FormulaC36H36N4S2+2
Molecular Weight588.85 g/mol
Exact Mass588.24
IUPAC Name3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine
SMILESc1ccc(Nc2scc(-c3ccccc3)[n+]2CCCCCC[n+]2c(-c3ccccc3)csc2Nc2ccccc2)cc1
InChIInChI=1S/C36H34N4S2/c1(15-25-39-33(29-17-7-3-8-18-29)27-41-35(39)37-31-21-11-5-12-22-31)2-16-26-40-34(30-19-9-4-10-20-30)28-42-36(40)38-32-23-13-6-14-24-32/h3-14,17-24,27-28H,1-2,15-16,25-26H2/p+2
InChIKeyBYCMIWUUJSOPGW-UHFFFAOYSA-P
XLogP9.47
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.85
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine?
The IUPAC name of 3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine (CID 3415898) is 3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for 3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for 3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine is c1ccc(Nc2scc(-c3ccccc3)[n+]2CCCCCC[n+]2c(-c3ccccc3)csc2Nc2ccccc2)cc1.
What is the InChIKey of 3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine?
The InChIKey is BYCMIWUUJSOPGW-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H34N4S2/c1(15-25-39-33(29-17-7-3-8-18-29)27-41-35(39)37-31-21-11-5-12-22-31)2-16-26-40-34(30-19-9-4-10-20-30)28-42-36(40)38-32-23-13-6-14-24-32/h3-14,17-24,27-28H,1-2,15-16,25-26H2/p+2.
What are the key properties of 3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine?
3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine has a molecular weight of 588.85 g/mol, XLogP of 9.47, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 3415898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).