[9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C39H52N3O8S2+ — CID 58729543

IUPAC[9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)N4CCCCCCCCCCC4C(=O)O)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C39H51N3O8S2/c1-5-40(6-2)28-18-21-31-35(25-28)48-36-26-29(41(7-3)8-4)19-22-32(36)38(31)33-23-20-30(27-37(33)51-50-49-45)52(46,47)42-24-16-14-12-10-9-11-13-15-17-34(42)39(43)44/h18-23,25-27,34H,5-17,24H2,1-4H3,(H-,43,44,45)/p+1
InChIKeyQCYFEEIPCFPRDE-UHFFFAOYSA-O
MW754.99 g/mol
LogP8.26
Rot. Bonds12

About [9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 58729543) has the molecular formula C39H52N3O8S2+ and a molecular weight of 754.99 g/mol. Its IUPAC name is [9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID58729543
Molecular FormulaC39H52N3O8S2+
Molecular Weight754.99 g/mol
Exact Mass754.32
IUPAC Name[9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)N4CCCCCCCCCCC4C(=O)O)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C39H51N3O8S2/c1-5-40(6-2)28-18-21-31-35(25-28)48-36-26-29(41(7-3)8-4)19-22-32(36)38(31)33-23-20-30(27-37(33)51-50-49-45)52(46,47)42-24-16-14-12-10-9-11-13-15-17-34(42)39(43)44/h18-23,25-27,34H,5-17,24H2,1-4H3,(H-,43,44,45)/p+1
InChIKeyQCYFEEIPCFPRDE-UHFFFAOYSA-O
XLogP8.26
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.99
LogP ≤ 58.26
H-Bond Donors ≤ 52
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-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729548
[9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729523
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 58729531
[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 122696546
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine
CID 144937716
[9-[4-(6-aminohexylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 21299341
[9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium
CID 157278559
[9-[2-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-4-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 45271211
[9-[2-[(2S)-1-[(2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxycarbonylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 71214237

Frequently Asked Questions

What is the IUPAC name of [9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 58729543) is [9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)N4CCCCCCCCCCC4C(=O)O)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is QCYFEEIPCFPRDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H51N3O8S2/c1-5-40(6-2)28-18-21-31-35(25-28)48-36-26-29(41(7-3)8-4)19-22-32(36)38(31)33-23-20-30(27-37(33)51-50-49-45)52(46,47)42-24-16-14-12-10-9-11-13-15-17-34(42)39(43)44/h18-23,25-27,34H,5-17,24H2,1-4H3,(H-,43,44,45)/p+1.
What are the key properties of [9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 754.99 g/mol, XLogP of 8.26, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 58729543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).