5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride

C16H25ClN2S — CID 2806658

IUPAC5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESCc1c(C)c(C)c(CSC2=[NH+]CC(C)N2)c(C)c1C.[Cl-]
InChIInChI=1S/C16H24N2S.ClH/c1-9-7-17-16(18-9)19-8-15-13(5)11(3)10(2)12(4)14(15)6;/h9H,7-8H2,1-6H3,(H,17,18);1H
InChIKeyRYAWXRYNWKCWAA-UHFFFAOYSA-N
MW312.91 g/mol
LogP-1.11
Rot. Bonds2

About 5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride

5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride (PubChem CID 2806658) has the molecular formula C16H25ClN2S and a molecular weight of 312.91 g/mol. Its IUPAC name is 5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride
PubChem CID2806658
Molecular FormulaC16H25ClN2S
Molecular Weight312.91 g/mol
Exact Mass312.14
IUPAC Name5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESCc1c(C)c(C)c(CSC2=[NH+]CC(C)N2)c(C)c1C.[Cl-]
InChIInChI=1S/C16H24N2S.ClH/c1-9-7-17-16(18-9)19-8-15-13(5)11(3)10(2)12(4)14(15)6;/h9H,7-8H2,1-6H3,(H,17,18);1H
InChIKeyRYAWXRYNWKCWAA-UHFFFAOYSA-N
XLogP-1.11
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.91
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride?
The IUPAC name of 5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride (CID 2806658) is 5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride.
What is the SMILES notation for 5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride?
The canonical SMILES for 5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride is Cc1c(C)c(C)c(CSC2=[NH+]CC(C)N2)c(C)c1C.[Cl-].
What is the InChIKey of 5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride?
The InChIKey is RYAWXRYNWKCWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S.ClH/c1-9-7-17-16(18-9)19-8-15-13(5)11(3)10(2)12(4)14(15)6;/h9H,7-8H2,1-6H3,(H,17,18);1H.
What are the key properties of 5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride?
5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride has a molecular weight of 312.91 g/mol, XLogP of -1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride is sourced from PubChem (CID 2806658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).