2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole

C19H24N3O2S+ — CID 123554060

IUPAC2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole
SMILESCCc1c(C)c(C)[n+](-c2nc3ccc(OC)cc3[nH]2)c(CSO)c1C
InChIInChI=1S/C19H23N3O2S/c1-6-15-11(2)13(4)22(18(10-25-23)12(15)3)19-20-16-8-7-14(24-5)9-17(16)21-19/h7-9H,6,10H2,1-5H3,(H-,20,21,23)/p+1
InChIKeyOZJBSBKVMDIKFA-UHFFFAOYSA-O
MW358.49 g/mol
LogP4.04
Rot. Bonds5

About 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole

2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole (PubChem CID 123554060) has the molecular formula C19H24N3O2S+ and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole
PubChem CID123554060
Molecular FormulaC19H24N3O2S+
Molecular Weight358.49 g/mol
Exact Mass358.16
IUPAC Name2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole
SMILESCCc1c(C)c(C)[n+](-c2nc3ccc(OC)cc3[nH]2)c(CSO)c1C
InChIInChI=1S/C19H23N3O2S/c1-6-15-11(2)13(4)22(18(10-25-23)12(15)3)19-20-16-8-7-14(24-5)9-17(16)21-19/h7-9H,6,10H2,1-5H3,(H-,20,21,23)/p+1
InChIKeyOZJBSBKVMDIKFA-UHFFFAOYSA-O
XLogP4.04
TPSA62.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole
CID 156613626
2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole
CID 21295998
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride
CID 10575173
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate
CID 79004757
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one
CID 21295997
3-amino-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-1-ol
CID 114370156
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 104514315
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-1,2-oxazole
CID 18099720
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole (CID 123554060) is 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole is CCc1c(C)c(C)[n+](-c2nc3ccc(OC)cc3[nH]2)c(CSO)c1C.
What is the InChIKey of 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole?
The InChIKey is OZJBSBKVMDIKFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O2S/c1-6-15-11(2)13(4)22(18(10-25-23)12(15)3)19-20-16-8-7-14(24-5)9-17(16)21-19/h7-9H,6,10H2,1-5H3,(H-,20,21,23)/p+1.
What are the key properties of 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole?
2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole has a molecular weight of 358.49 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 123554060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).