6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole

C20H24N3O3S2+ — CID 21296057

IUPAC6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole
SMILESCCCSSCc1c(C)c(OC)c(C)c[n+]1-c1nc2cc3c(cc2[nH]1)OCO3
InChIInChI=1S/C20H24N3O3S2/c1-5-6-27-28-10-16-13(3)19(24-4)12(2)9-23(16)20-21-14-7-17-18(26-11-25-17)8-15(14)22-20/h7-9H,5-6,10-11H2,1-4H3,(H,21,22)/q+1
InChIKeyMIAHAWZYOSVDEI-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.49
Rot. Bonds7

About 6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole

6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole (PubChem CID 21296057) has the molecular formula C20H24N3O3S2+ and a molecular weight of 418.56 g/mol. Its IUPAC name is 6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole.

Molecular Properties

Compound Name6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole
PubChem CID21296057
Molecular FormulaC20H24N3O3S2+
Molecular Weight418.56 g/mol
Exact Mass418.13
IUPAC Name6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole
SMILESCCCSSCc1c(C)c(OC)c(C)c[n+]1-c1nc2cc3c(cc2[nH]1)OCO3
InChIInChI=1S/C20H24N3O3S2/c1-5-6-27-28-10-16-13(3)19(24-4)12(2)9-23(16)20-21-14-7-17-18(26-11-25-17)8-15(14)22-20/h7-9H,5-6,10-11H2,1-4H3,(H,21,22)/q+1
InChIKeyMIAHAWZYOSVDEI-UHFFFAOYSA-N
XLogP4.49
TPSA60.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole?
The IUPAC name of 6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole (CID 21296057) is 6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole.
What is the SMILES notation for 6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole?
The canonical SMILES for 6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole is CCCSSCc1c(C)c(OC)c(C)c[n+]1-c1nc2cc3c(cc2[nH]1)OCO3.
What is the InChIKey of 6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole?
The InChIKey is MIAHAWZYOSVDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N3O3S2/c1-5-6-27-28-10-16-13(3)19(24-4)12(2)9-23(16)20-21-14-7-17-18(26-11-25-17)8-15(14)22-20/h7-9H,5-6,10-11H2,1-4H3,(H,21,22)/q+1.
What are the key properties of 6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole?
6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole has a molecular weight of 418.56 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole is sourced from PubChem (CID 21296057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).