8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate

C28H26NO8S- — CID 58234187

IUPAC8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate
SMILESCc1cc(OCCCCCC(=O)ON2C(=O)CCC2=O)c2ccc3c(S(=O)(=O)[O-])cc(C)c4ccc1c2c43
InChIInChI=1S/C28H27NO8S/c1-16-14-22(36-13-5-3-4-6-26(32)37-29-24(30)11-12-25(29)31)20-9-10-21-23(38(33,34)35)15-17(2)19-8-7-18(16)27(20)28(19)21/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,33,34,35)/p-1
InChIKeyWILODYWIAQQFAJ-UHFFFAOYSA-M
MW536.58 g/mol
LogP4.65
Rot. Bonds9

About 8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate

8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate (PubChem CID 58234187) has the molecular formula C28H26NO8S- and a molecular weight of 536.58 g/mol. Its IUPAC name is 8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate.

Molecular Properties

Compound Name8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate
PubChem CID58234187
Molecular FormulaC28H26NO8S-
Molecular Weight536.58 g/mol
Exact Mass536.14
IUPAC Name8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate
SMILESCc1cc(OCCCCCC(=O)ON2C(=O)CCC2=O)c2ccc3c(S(=O)(=O)[O-])cc(C)c4ccc1c2c43
InChIInChI=1S/C28H27NO8S/c1-16-14-22(36-13-5-3-4-6-26(32)37-29-24(30)11-12-25(29)31)20-9-10-21-23(38(33,34)35)15-17(2)19-8-7-18(16)27(20)28(19)21/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,33,34,35)/p-1
InChIKeyWILODYWIAQQFAJ-UHFFFAOYSA-M
XLogP4.65
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate
CID 58234194
(2,5-dioxopyrrolidin-1-yl) 6-(4-chloro-3,5-dimethylphenoxy)hexanoate
CID 10270350
(2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate
CID 23078138
(2,5-dioxopyrrolidin-1-yl) 5-(2,4,6-triethylphenoxy)pentanoate
CID 175002043
(2,5-dioxopyrrolidin-1-yl) 7-methoxyheptanoate
CID 90394451
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate
CID 162158423
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 71468135

Frequently Asked Questions

What is the IUPAC name of 8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate?
The IUPAC name of 8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate (CID 58234187) is 8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate.
What is the SMILES notation for 8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate?
The canonical SMILES for 8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate is Cc1cc(OCCCCCC(=O)ON2C(=O)CCC2=O)c2ccc3c(S(=O)(=O)[O-])cc(C)c4ccc1c2c43.
What is the InChIKey of 8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate?
The InChIKey is WILODYWIAQQFAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27NO8S/c1-16-14-22(36-13-5-3-4-6-26(32)37-29-24(30)11-12-25(29)31)20-9-10-21-23(38(33,34)35)15-17(2)19-8-7-18(16)27(20)28(19)21/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,33,34,35)/p-1.
What are the key properties of 8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate?
8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate has a molecular weight of 536.58 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate is sourced from PubChem (CID 58234187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).