[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium

C35H31N2O7S2+ — CID 140630516

IUPAC[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
SMILESCc1cccc(C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc(S(=O)(=O)O)/c(=[NH+]/c4c(C)cccc4C)cc-3oc2c1
InChIInChI=1S/C35H30N2O7S2/c1-20-9-7-10-21(2)34(20)36-24-15-16-25-29(17-24)44-30-19-28(37-35-22(3)11-8-12-23(35)4)32(46(41,42)43)18-27(30)33(25)26-13-5-6-14-31(26)45(38,39)40/h5-19,36H,1-4H3,(H,38,39,40)(H,41,42,43)/p+1/b37-28+
InChIKeyAJXZZBUKZBOZJX-PNFNHJRFSA-O
MW655.77 g/mol
LogP5.99
Rot. Bonds6

About [6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium

[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium (PubChem CID 140630516) has the molecular formula C35H31N2O7S2+ and a molecular weight of 655.77 g/mol. Its IUPAC name is [6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium.

Molecular Properties

Compound Name[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
PubChem CID140630516
Molecular FormulaC35H31N2O7S2+
Molecular Weight655.77 g/mol
Exact Mass655.16
IUPAC Name[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
SMILESCc1cccc(C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc(S(=O)(=O)O)/c(=[NH+]/c4c(C)cccc4C)cc-3oc2c1
InChIInChI=1S/C35H30N2O7S2/c1-20-9-7-10-21(2)34(20)36-24-15-16-25-29(17-24)44-30-19-28(37-35-22(3)11-8-12-23(35)4)32(46(41,42)43)18-27(30)33(25)26-13-5-6-14-31(26)45(38,39)40/h5-19,36H,1-4H3,(H,38,39,40)(H,41,42,43)/p+1/b37-28+
InChIKeyAJXZZBUKZBOZJX-PNFNHJRFSA-O
XLogP5.99
TPSA147.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.77
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate
CID 140891451
[6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium
CID 123579874
[6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140711201
3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid
CID 130265706
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid
CID 122646476
[6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140765392
2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid
CID 154595219
2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid
CID 149003458
3-formamido-5-[[6-(3-formamido-2,4,6-trimethyl-5-sulfophenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
CID 130193469
[2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140720549

Frequently Asked Questions

What is the IUPAC name of [6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
The IUPAC name of [6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium (CID 140630516) is [6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium.
What is the SMILES notation for [6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
The canonical SMILES for [6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium is Cc1cccc(C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc(S(=O)(=O)O)/c(=[NH+]/c4c(C)cccc4C)cc-3oc2c1.
What is the InChIKey of [6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
The InChIKey is AJXZZBUKZBOZJX-PNFNHJRFSA-O. The full InChI is InChI=1S/C35H30N2O7S2/c1-20-9-7-10-21(2)34(20)36-24-15-16-25-29(17-24)44-30-19-28(37-35-22(3)11-8-12-23(35)4)32(46(41,42)43)18-27(30)33(25)26-13-5-6-14-31(26)45(38,39)40/h5-19,36H,1-4H3,(H,38,39,40)(H,41,42,43)/p+1/b37-28+.
What are the key properties of [6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium has a molecular weight of 655.77 g/mol, XLogP of 5.99, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium is sourced from PubChem (CID 140630516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).