[9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C31H38Cl2N3O6S2+ — CID 58729523

IUPAC[9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)N(CCCl)CCCl)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C31H37Cl2N3O6S2/c1-5-34(6-2)22-9-12-25-28(19-22)40-29-20-23(35(7-3)8-4)10-13-26(29)31(25)27-14-11-24(21-30(27)43-42-41-37)44(38,39)36(17-15-32)18-16-33/h9-14,19-21H,5-8,15-18H2,1-4H3/p+1
InChIKeyQUDGMFQKYPVUKL-UHFFFAOYSA-O
MW683.70 g/mol
LogP6.76
Rot. Bonds15

About [9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 58729523) has the molecular formula C31H38Cl2N3O6S2+ and a molecular weight of 683.70 g/mol. Its IUPAC name is [9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID58729523
Molecular FormulaC31H38Cl2N3O6S2+
Molecular Weight683.70 g/mol
Exact Mass682.16
IUPAC Name[9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)N(CCCl)CCCl)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C31H37Cl2N3O6S2/c1-5-34(6-2)22-9-12-25-28(19-22)40-29-20-23(35(7-3)8-4)10-13-26(29)31(25)27-14-11-24(21-30(27)43-42-41-37)44(38,39)36(17-15-32)18-16-33/h9-14,19-21H,5-8,15-18H2,1-4H3/p+1
InChIKeyQUDGMFQKYPVUKL-UHFFFAOYSA-O
XLogP6.76
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.70
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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'}

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Related Compounds

[6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 58729586
[9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729537
[9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58667854
[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
[9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729548
[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 122696546
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate
CID 101124829
[6-(diethylamino)-9-[4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 132562068

Frequently Asked Questions

What is the IUPAC name of [9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 58729523) is [9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)N(CCCl)CCCl)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is QUDGMFQKYPVUKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H37Cl2N3O6S2/c1-5-34(6-2)22-9-12-25-28(19-22)40-29-20-23(35(7-3)8-4)10-13-26(29)31(25)27-14-11-24(21-30(27)43-42-41-37)44(38,39)36(17-15-32)18-16-33/h9-14,19-21H,5-8,15-18H2,1-4H3/p+1.
What are the key properties of [9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 683.70 g/mol, XLogP of 6.76, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 58729523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).