3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride

C18H19ClF3N3S2 — CID 88655857

IUPAC3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride
SMILESCc1cc(C)c(CC(S)CS)[n+](-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1.[Cl-]
InChIInChI=1S/C18H18F3N3S2.ClH/c1-10-5-11(2)16(7-13(26)9-25)24(8-10)17-22-14-4-3-12(18(19,20)21)6-15(14)23-17;/h3-6,8,13H,7,9H2,1-2H3,(H2-,22,23,25,26);1H
InChIKeyMUKBGOAXOQZWIE-UHFFFAOYSA-N
MW433.95 g/mol
LogP1.25
Rot. Bonds4

About 3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride

3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride (PubChem CID 88655857) has the molecular formula C18H19ClF3N3S2 and a molecular weight of 433.95 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride
PubChem CID88655857
Molecular FormulaC18H19ClF3N3S2
Molecular Weight433.95 g/mol
Exact Mass433.07
IUPAC Name3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride
SMILESCc1cc(C)c(CC(S)CS)[n+](-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1.[Cl-]
InChIInChI=1S/C18H18F3N3S2.ClH/c1-10-5-11(2)16(7-13(26)9-25)24(8-10)17-22-14-4-3-12(18(19,20)21)6-15(14)23-17;/h3-6,8,13H,7,9H2,1-2H3,(H2-,22,23,25,26);1H
InChIKeyMUKBGOAXOQZWIE-UHFFFAOYSA-N
XLogP1.25
TPSA32.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.95
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride?
The IUPAC name of 3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride (CID 88655857) is 3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride.
What is the SMILES notation for 3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride?
The canonical SMILES for 3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride is Cc1cc(C)c(CC(S)CS)[n+](-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1.[Cl-].
What is the InChIKey of 3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride?
The InChIKey is MUKBGOAXOQZWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3S2.ClH/c1-10-5-11(2)16(7-13(26)9-25)24(8-10)17-22-14-4-3-12(18(19,20)21)6-15(14)23-17;/h3-6,8,13H,7,9H2,1-2H3,(H2-,22,23,25,26);1H.
What are the key properties of 3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride?
3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride has a molecular weight of 433.95 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride is sourced from PubChem (CID 88655857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).