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

C16H22Cl2N2O4S2 — CID 3057344

IUPAC4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride
SMILESCc1ncc(CO)c(CSSCc2c(CO)cnc(C)c2O)c1O.Cl.Cl
InChIInChI=1S/C16H20N2O4S2.2ClH/c1-9-15(21)13(11(5-19)3-17-9)7-23-24-8-14-12(6-20)4-18-10(2)16(14)22;;/h3-4,19-22H,5-8H2,1-2H3;2*1H
InChIKeyWLRMFZMQBMCRKO-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.41
Rot. Bonds7

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

4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride (PubChem CID 3057344) has the molecular formula C16H22Cl2N2O4S2 and a molecular weight of 441.40 g/mol. Its IUPAC name is 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride.

Molecular Properties

Compound Name4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride
PubChem CID3057344
Molecular FormulaC16H22Cl2N2O4S2
Molecular Weight441.40 g/mol
Exact Mass440.04
IUPAC Name4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride
SMILESCc1ncc(CO)c(CSSCc2c(CO)cnc(C)c2O)c1O.Cl.Cl
InChIInChI=1S/C16H20N2O4S2.2ClH/c1-9-15(21)13(11(5-19)3-17-9)7-23-24-8-14-12(6-20)4-18-10(2)16(14)22;;/h3-4,19-22H,5-8H2,1-2H3;2*1H
InChIKeyWLRMFZMQBMCRKO-UHFFFAOYSA-N
XLogP3.41
TPSA106.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.41
H-Bond Donors ≤ 54
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 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride?
The IUPAC name of 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride (CID 3057344) is 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride.
What is the SMILES notation for 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride?
The canonical SMILES for 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride is Cc1ncc(CO)c(CSSCc2c(CO)cnc(C)c2O)c1O.Cl.Cl.
What is the InChIKey of 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride?
The InChIKey is WLRMFZMQBMCRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S2.2ClH/c1-9-15(21)13(11(5-19)3-17-9)7-23-24-8-14-12(6-20)4-18-10(2)16(14)22;;/h3-4,19-22H,5-8H2,1-2H3;2*1H.
What are the key properties of 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride?
4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride has a molecular weight of 441.40 g/mol, XLogP of 3.41, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride is sourced from PubChem (CID 3057344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).