6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one

C18H22N3O2S2+ — CID 21295997

IUPAC6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one
SMILESCCSSCC1=C(C)C(=O)C(C)C=[N+]1c1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C18H22N3O2S2/c1-5-24-25-10-16-12(3)17(22)11(2)9-21(16)18-19-14-7-6-13(23-4)8-15(14)20-18/h6-9,11H,5,10H2,1-4H3,(H,19,20)/q+1
InChIKeyFCTFUCXCPRNHSX-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.18
Rot. Bonds6

About 6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one

6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one (PubChem CID 21295997) has the molecular formula C18H22N3O2S2+ and a molecular weight of 376.53 g/mol. Its IUPAC name is 6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one.

Molecular Properties

Compound Name6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one
PubChem CID21295997
Molecular FormulaC18H22N3O2S2+
Molecular Weight376.53 g/mol
Exact Mass376.11
IUPAC Name6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one
SMILESCCSSCC1=C(C)C(=O)C(C)C=[N+]1c1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C18H22N3O2S2/c1-5-24-25-10-16-12(3)17(22)11(2)9-21(16)18-19-14-7-6-13(23-4)8-15(14)20-18/h6-9,11H,5,10H2,1-4H3,(H,19,20)/q+1
InChIKeyFCTFUCXCPRNHSX-UHFFFAOYSA-N
XLogP4.18
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethoxy-1H-quinoxalin-2-one
CID 130182707
2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole
CID 123554060
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-1,2-oxazole
CID 18099720
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 79245493
2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride
CID 10575173
6-methoxy-2-pentan-2-yl-1H-benzimidazole
CID 65017601
2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole
CID 21295998
7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7225640
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 104514315
butane;7-methoxy-1H-quinoxalin-2-one
CID 143376014
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606

Frequently Asked Questions

What is the IUPAC name of 6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one?
The IUPAC name of 6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one (CID 21295997) is 6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one.
What is the SMILES notation for 6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one?
The canonical SMILES for 6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one is CCSSCC1=C(C)C(=O)C(C)C=[N+]1c1nc2ccc(OC)cc2[nH]1.
What is the InChIKey of 6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one?
The InChIKey is FCTFUCXCPRNHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N3O2S2/c1-5-24-25-10-16-12(3)17(22)11(2)9-21(16)18-19-14-7-6-13(23-4)8-15(14)20-18/h6-9,11H,5,10H2,1-4H3,(H,19,20)/q+1.
What are the key properties of 6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one?
6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one has a molecular weight of 376.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one is sourced from PubChem (CID 21295997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).