3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate

C25H26NO5S- — CID 58234194

IUPAC3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate
SMILESCNC(=O)CCCCCOc1cc(C)c2ccc3c(C)cc(S(=O)(=O)[O-])c4ccc1c2c34
InChIInChI=1S/C25H27NO5S/c1-15-13-21(31-12-6-4-5-7-23(27)26-3)19-10-11-20-22(32(28,29)30)14-16(2)18-9-8-17(15)24(19)25(18)20/h8-11,13-14H,4-7,12H2,1-3H3,(H,26,27)(H,28,29,30)/p-1
InChIKeyWKPGIUXBZPGUOB-UHFFFAOYSA-M
MW452.55 g/mol
LogP4.79
Rot. Bonds8

About 3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate

3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate (PubChem CID 58234194) has the molecular formula C25H26NO5S- and a molecular weight of 452.55 g/mol. Its IUPAC name is 3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate.

Molecular Properties

Compound Name3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate
PubChem CID58234194
Molecular FormulaC25H26NO5S-
Molecular Weight452.55 g/mol
Exact Mass452.15
IUPAC Name3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate
SMILESCNC(=O)CCCCCOc1cc(C)c2ccc3c(C)cc(S(=O)(=O)[O-])c4ccc1c2c34
InChIInChI=1S/C25H27NO5S/c1-15-13-21(31-12-6-4-5-7-23(27)26-3)19-10-11-20-22(32(28,29)30)14-16(2)18-9-8-17(15)24(19)25(18)20/h8-11,13-14H,4-7,12H2,1-3H3,(H,26,27)(H,28,29,30)/p-1
InChIKeyWKPGIUXBZPGUOB-UHFFFAOYSA-M
XLogP4.79
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-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

8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate
CID 58234187
6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate
CID 162158423
6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate
CID 167712648
trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate
CID 21133512
N-hydroxy-7-(2,4,5-trimethylphenoxy)heptanamide
CID 39379617
trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid
CID 173013325
6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]hexanoic acid
CID 118698885
N-methyl-5-(4-methylphenoxy)pentanamide
CID 134582282
6-[[1-[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]piperidine-4-carbonyl]amino]hexanoic acid
CID 88558031
4-(4-acetyl-2-methylphenoxy)-N-methylbutanamide
CID 113386950
3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride
CID 82916549
4-(4-fluoro-2-sulfamoylphenoxy)-N-methylbutanamide
CID 82915136

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate?
The IUPAC name of 3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate (CID 58234194) is 3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate.
What is the SMILES notation for 3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate?
The canonical SMILES for 3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate is CNC(=O)CCCCCOc1cc(C)c2ccc3c(C)cc(S(=O)(=O)[O-])c4ccc1c2c34.
What is the InChIKey of 3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate?
The InChIKey is WKPGIUXBZPGUOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27NO5S/c1-15-13-21(31-12-6-4-5-7-23(27)26-3)19-10-11-20-22(32(28,29)30)14-16(2)18-9-8-17(15)24(19)25(18)20/h8-11,13-14H,4-7,12H2,1-3H3,(H,26,27)(H,28,29,30)/p-1.
What are the key properties of 3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate?
3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate has a molecular weight of 452.55 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate is sourced from PubChem (CID 58234194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).