bis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate

C18H24N2O8S4 — CID 57255850

IUPACbis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate
SMILESCc1ncc(CS)c(CO)c1OS(=O)(=O)CCS(=O)(=O)Oc1c(C)ncc(CS)c1CO
InChIInChI=1S/C18H24N2O8S4/c1-11-17(15(7-21)13(9-29)5-19-11)27-31(23,24)3-4-32(25,26)28-18-12(2)20-6-14(10-30)16(18)8-22/h5-6,21-22,29-30H,3-4,7-10H2,1-2H3
InChIKeyWATWPOCZNPAEDL-UHFFFAOYSA-N
MW524.66 g/mol
LogP1.06
Rot. Bonds11

About bis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate

bis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate (PubChem CID 57255850) has the molecular formula C18H24N2O8S4 and a molecular weight of 524.66 g/mol. Its IUPAC name is bis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate.

Molecular Properties

Compound Namebis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate
PubChem CID57255850
Molecular FormulaC18H24N2O8S4
Molecular Weight524.66 g/mol
Exact Mass524.04
IUPAC Namebis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate
SMILESCc1ncc(CS)c(CO)c1OS(=O)(=O)CCS(=O)(=O)Oc1c(C)ncc(CS)c1CO
InChIInChI=1S/C18H24N2O8S4/c1-11-17(15(7-21)13(9-29)5-19-11)27-31(23,24)3-4-32(25,26)28-18-12(2)20-6-14(10-30)16(18)8-22/h5-6,21-22,29-30H,3-4,7-10H2,1-2H3
InChIKeyWATWPOCZNPAEDL-UHFFFAOYSA-N
XLogP1.06
TPSA152.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate?
The IUPAC name of bis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate (CID 57255850) is bis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate.
What is the SMILES notation for bis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate?
The canonical SMILES for bis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate is Cc1ncc(CS)c(CO)c1OS(=O)(=O)CCS(=O)(=O)Oc1c(C)ncc(CS)c1CO.
What is the InChIKey of bis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate?
The InChIKey is WATWPOCZNPAEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O8S4/c1-11-17(15(7-21)13(9-29)5-19-11)27-31(23,24)3-4-32(25,26)28-18-12(2)20-6-14(10-30)16(18)8-22/h5-6,21-22,29-30H,3-4,7-10H2,1-2H3.
What are the key properties of bis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate?
bis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate has a molecular weight of 524.66 g/mol, XLogP of 1.06, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate is sourced from PubChem (CID 57255850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).