5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride

C18H26Cl2N2O4S2 — CID 3060855

IUPAC5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride
SMILESCOCc1c(CSSCc2cnc(C)c(O)c2COC)cnc(C)c1O.Cl.Cl
InChIInChI=1S/C18H24N2O4S2.2ClH/c1-11-17(21)15(7-23-3)13(5-19-11)9-25-26-10-14-6-20-12(2)18(22)16(14)8-24-4;;/h5-6,21-22H,7-10H2,1-4H3;2*1H
InChIKeyVGHVTRICHUUKNZ-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.72
Rot. Bonds9

About 5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride

5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride (PubChem CID 3060855) has the molecular formula C18H26Cl2N2O4S2 and a molecular weight of 469.46 g/mol. Its IUPAC name is 5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride.

Molecular Properties

Compound Name5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride
PubChem CID3060855
Molecular FormulaC18H26Cl2N2O4S2
Molecular Weight469.46 g/mol
Exact Mass468.07
IUPAC Name5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride
SMILESCOCc1c(CSSCc2cnc(C)c(O)c2COC)cnc(C)c1O.Cl.Cl
InChIInChI=1S/C18H24N2O4S2.2ClH/c1-11-17(21)15(7-23-3)13(5-19-11)9-25-26-10-14-6-20-12(2)18(22)16(14)8-24-4;;/h5-6,21-22H,7-10H2,1-4H3;2*1H
InChIKeyVGHVTRICHUUKNZ-UHFFFAOYSA-N
XLogP4.72
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride?
The IUPAC name of 5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride (CID 3060855) is 5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride.
What is the SMILES notation for 5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride?
The canonical SMILES for 5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride is COCc1c(CSSCc2cnc(C)c(O)c2COC)cnc(C)c1O.Cl.Cl.
What is the InChIKey of 5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride?
The InChIKey is VGHVTRICHUUKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2.2ClH/c1-11-17(21)15(7-23-3)13(5-19-11)9-25-26-10-14-6-20-12(2)18(22)16(14)8-24-4;;/h5-6,21-22H,7-10H2,1-4H3;2*1H.
What are the key properties of 5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride?
5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride has a molecular weight of 469.46 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(methoxymethyl)-2-methylpyridin-3-ol;dihydrochloride is sourced from PubChem (CID 3060855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).