4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid

C34H36N2O7S3 — CID 58100781

IUPAC4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid
SMILESO=C(CCCCCSC(SCCCCS(=O)(=O)O)=C1c2ccccc2N(c2ccccc2)c2ccccc21)ON1C(=O)CCC1=O
InChIInChI=1S/C34H36N2O7S3/c37-30-20-21-31(38)36(30)43-32(39)19-5-2-10-22-44-34(45-23-11-12-24-46(40,41)42)33-26-15-6-8-17-28(26)35(25-13-3-1-4-14-25)29-18-9-7-16-27(29)33/h1,3-4,6-9,13-18H,2,5,10-12,19-24H2,(H,40,41,42)
InChIKeyYPSVDAYWHUTADM-UHFFFAOYSA-N
MW680.87 g/mol
LogP7.49
Rot. Bonds15

About 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid

4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid (PubChem CID 58100781) has the molecular formula C34H36N2O7S3 and a molecular weight of 680.87 g/mol. Its IUPAC name is 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid
PubChem CID58100781
Molecular FormulaC34H36N2O7S3
Molecular Weight680.87 g/mol
Exact Mass680.17
IUPAC Name4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid
SMILESO=C(CCCCCSC(SCCCCS(=O)(=O)O)=C1c2ccccc2N(c2ccccc2)c2ccccc21)ON1C(=O)CCC1=O
InChIInChI=1S/C34H36N2O7S3/c37-30-20-21-31(38)36(30)43-32(39)19-5-2-10-22-44-34(45-23-11-12-24-46(40,41)42)33-26-15-6-8-17-28(26)35(25-13-3-1-4-14-25)29-18-9-7-16-27(29)33/h1,3-4,6-9,13-18H,2,5,10-12,19-24H2,(H,40,41,42)
InChIKeyYPSVDAYWHUTADM-UHFFFAOYSA-N
XLogP7.49
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.87
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid?
The IUPAC name of 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid (CID 58100781) is 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid.
What is the SMILES notation for 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid?
The canonical SMILES for 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid is O=C(CCCCCSC(SCCCCS(=O)(=O)O)=C1c2ccccc2N(c2ccccc2)c2ccccc21)ON1C(=O)CCC1=O.
What is the InChIKey of 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid?
The InChIKey is YPSVDAYWHUTADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O7S3/c37-30-20-21-31(38)36(30)43-32(39)19-5-2-10-22-44-34(45-23-11-12-24-46(40,41)42)33-26-15-6-8-17-28(26)35(25-13-3-1-4-14-25)29-18-9-7-16-27(29)33/h1,3-4,6-9,13-18H,2,5,10-12,19-24H2,(H,40,41,42).
What are the key properties of 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid?
4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid has a molecular weight of 680.87 g/mol, XLogP of 7.49, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfanyl-(10-phenylacridin-9-ylidene)methyl]sulfanylbutane-1-sulfonic acid is sourced from PubChem (CID 58100781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).