bis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate

C32H32N2O8S2 — CID 19099948

IUPACbis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate
SMILESCc1cc(/C=C/c2ccccc2)n(OS(=O)(=O)CCCCS(=O)(=O)On2c(/C=C/c3ccccc3)cc(C)cc2=O)c(=O)c1
InChIInChI=1S/C32H32N2O8S2/c1-25-21-29(17-15-27-11-5-3-6-12-27)33(31(35)23-25)41-43(37,38)19-9-10-20-44(39,40)42-34-30(22-26(2)24-32(34)36)18-16-28-13-7-4-8-14-28/h3-8,11-18,21-24H,9-10,19-20H2,1-2H3/b17-15+,18-16+
InChIKeyZUSIPSUWXZXOOS-YTEMWHBBSA-N
MW636.75 g/mol
LogP3.96
Rot. Bonds13

About bis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate

bis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate (PubChem CID 19099948) has the molecular formula C32H32N2O8S2 and a molecular weight of 636.75 g/mol. Its IUPAC name is bis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate.

Molecular Properties

Compound Namebis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate
PubChem CID19099948
Molecular FormulaC32H32N2O8S2
Molecular Weight636.75 g/mol
Exact Mass636.16
IUPAC Namebis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate
SMILESCc1cc(/C=C/c2ccccc2)n(OS(=O)(=O)CCCCS(=O)(=O)On2c(/C=C/c3ccccc3)cc(C)cc2=O)c(=O)c1
InChIInChI=1S/C32H32N2O8S2/c1-25-21-29(17-15-27-11-5-3-6-12-27)33(31(35)23-25)41-43(37,38)19-9-10-20-44(39,40)42-34-30(22-26(2)24-32(34)36)18-16-28-13-7-4-8-14-28/h3-8,11-18,21-24H,9-10,19-20H2,1-2H3/b17-15+,18-16+
InChIKeyZUSIPSUWXZXOOS-YTEMWHBBSA-N
XLogP3.96
TPSA130.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.75
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate?
The IUPAC name of bis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate (CID 19099948) is bis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate.
What is the SMILES notation for bis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate?
The canonical SMILES for bis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate is Cc1cc(/C=C/c2ccccc2)n(OS(=O)(=O)CCCCS(=O)(=O)On2c(/C=C/c3ccccc3)cc(C)cc2=O)c(=O)c1.
What is the InChIKey of bis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate?
The InChIKey is ZUSIPSUWXZXOOS-YTEMWHBBSA-N. The full InChI is InChI=1S/C32H32N2O8S2/c1-25-21-29(17-15-27-11-5-3-6-12-27)33(31(35)23-25)41-43(37,38)19-9-10-20-44(39,40)42-34-30(22-26(2)24-32(34)36)18-16-28-13-7-4-8-14-28/h3-8,11-18,21-24H,9-10,19-20H2,1-2H3/b17-15+,18-16+.
What are the key properties of bis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate?
bis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate has a molecular weight of 636.75 g/mol, XLogP of 3.96, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate is sourced from PubChem (CID 19099948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).