[9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C33H39N3O8S2 — CID 58729548

IUPAC[9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)N4CCCCC4C(=O)O)cc3SOO[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C33H39N3O8S2/c1-5-34(6-2)22-12-15-25-29(19-22)42-30-20-23(35(7-3)8-4)13-16-26(30)32(25)27-17-14-24(21-31(27)45-44-43-39)46(40,41)36-18-10-9-11-28(36)33(37)38/h12-17,19-21,28H,5-11,18H2,1-4H3,(H-,37,38,39)
InChIKeyXUCBJEFQZCYEEF-UHFFFAOYSA-N
MW669.82 g/mol
LogP4.72
Rot. Bonds12

About [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 58729548) has the molecular formula C33H39N3O8S2 and a molecular weight of 669.82 g/mol. Its IUPAC name is [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID58729548
Molecular FormulaC33H39N3O8S2
Molecular Weight669.82 g/mol
Exact Mass669.22
IUPAC Name[9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)N4CCCCC4C(=O)O)cc3SOO[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C33H39N3O8S2/c1-5-34(6-2)22-12-15-25-29(19-22)42-30-20-23(35(7-3)8-4)13-16-26(30)32(25)27-17-14-24(21-31(27)45-44-43-39)46(40,41)36-18-10-9-11-28(36)33(37)38/h12-17,19-21,28H,5-11,18H2,1-4H3,(H-,37,38,39)
InChIKeyXUCBJEFQZCYEEF-UHFFFAOYSA-N
XLogP4.72
TPSA135.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.82
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729549
[9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729543
[6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 58729586
[9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729523
[9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58667854
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 58729531
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 122696546
[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58445145
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate
CID 101124829
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563

Frequently Asked Questions

What is the IUPAC name of [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 58729548) is [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)N4CCCCC4C(=O)O)cc3SOO[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is XUCBJEFQZCYEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O8S2/c1-5-34(6-2)22-12-15-25-29(19-22)42-30-20-23(35(7-3)8-4)13-16-26(30)32(25)27-17-14-24(21-31(27)45-44-43-39)46(40,41)36-18-10-9-11-28(36)33(37)38/h12-17,19-21,28H,5-11,18H2,1-4H3,(H-,37,38,39).
What are the key properties of [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 669.82 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 58729548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).