[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C27H30ClN2O3S2+ — CID 122696546

IUPAC[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)Cl)cc3S)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C27H29ClN2O3S2/c1-5-29(6-2)18-9-12-21-24(15-18)33-25-16-19(30(7-3)8-4)10-13-22(25)27(21)23-14-11-20(17-26(23)34)35(28,31)32/h9-17H,5-8H2,1-4H3/p+1
InChIKeyPOSGWJKMWKOUOQ-UHFFFAOYSA-O
MW530.14 g/mol
LogP6.08
Rot. Bonds7

About [9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 122696546) has the molecular formula C27H30ClN2O3S2+ and a molecular weight of 530.14 g/mol. Its IUPAC name is [9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID122696546
Molecular FormulaC27H30ClN2O3S2+
Molecular Weight530.14 g/mol
Exact Mass529.14
IUPAC Name[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)Cl)cc3S)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C27H29ClN2O3S2/c1-5-29(6-2)18-9-12-21-24(15-18)33-25-16-19(30(7-3)8-4)10-13-22(25)27(21)23-14-11-20(17-26(23)34)35(28,31)32/h9-17H,5-8H2,1-4H3/p+1
InChIKeyPOSGWJKMWKOUOQ-UHFFFAOYSA-O
XLogP6.08
TPSA53.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.14
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 58729531
[6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 58729586
disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate
CID 101124829
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
[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
CID 86051814
[9-[4-(6-aminohexylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 21299341
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[9-[2-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-4-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 45271211
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride
CID 138400364
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919

Frequently Asked Questions

What is the IUPAC name of [9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 122696546) is [9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)Cl)cc3S)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is POSGWJKMWKOUOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29ClN2O3S2/c1-5-29(6-2)18-9-12-21-24(15-18)33-25-16-19(30(7-3)8-4)10-13-22(25)27(21)23-14-11-20(17-26(23)34)35(28,31)32/h9-17H,5-8H2,1-4H3/p+1.
What are the key properties of [9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 530.14 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 122696546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).