[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride

C18H19ClN4S2 — CID 15890383

IUPAC[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride
SMILESC[N+](C)(C)c1nc(Sc2ccccc2)nc(Sc2ccccc2)n1.[Cl-]
InChIInChI=1S/C18H19N4S2.ClH/c1-22(2,3)16-19-17(23-14-10-6-4-7-11-14)21-18(20-16)24-15-12-8-5-9-13-15;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyDGSCYPSSOWWPCS-UHFFFAOYSA-M
MW390.97 g/mol
LogP1.37
Rot. Bonds5

About [4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride

[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride (PubChem CID 15890383) has the molecular formula C18H19ClN4S2 and a molecular weight of 390.97 g/mol. Its IUPAC name is [4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride.

Molecular Properties

Compound Name[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride
PubChem CID15890383
Molecular FormulaC18H19ClN4S2
Molecular Weight390.97 g/mol
Exact Mass390.07
IUPAC Name[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride
SMILESC[N+](C)(C)c1nc(Sc2ccccc2)nc(Sc2ccccc2)n1.[Cl-]
InChIInChI=1S/C18H19N4S2.ClH/c1-22(2,3)16-19-17(23-14-10-6-4-7-11-14)21-18(20-16)24-15-12-8-5-9-13-15;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyDGSCYPSSOWWPCS-UHFFFAOYSA-M
XLogP1.37
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.97
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride?
The IUPAC name of [4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride (CID 15890383) is [4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride.
What is the SMILES notation for [4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride?
The canonical SMILES for [4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride is C[N+](C)(C)c1nc(Sc2ccccc2)nc(Sc2ccccc2)n1.[Cl-].
What is the InChIKey of [4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride?
The InChIKey is DGSCYPSSOWWPCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N4S2.ClH/c1-22(2,3)16-19-17(23-14-10-6-4-7-11-14)21-18(20-16)24-15-12-8-5-9-13-15;/h4-13H,1-3H3;1H/q+1;/p-1.
What are the key properties of [4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride?
[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride has a molecular weight of 390.97 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]-trimethylazanium chloride is sourced from PubChem (CID 15890383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).