3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)

C39H44F4N4O11S2 — CID 146673049

IUPAC3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)
SMILESCCN(CC)CC.CCN(CC)CC.Nc1ccc2c(-c3ccc(C(=O)Oc4c(F)c(F)cc(F)c4F)cc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)[O-]
InChIInChI=1S/C27H14F4N2O11S2.2C6H15N/c28-14-8-15(29)20(31)23(19(14)30)44-27(36)9-1-2-10(13(7-9)26(34)35)18-11-3-5-16(32)24(45(37,38)39)21(11)43-22-12(18)4-6-17(33)25(22)46(40,41)42;2*1-4-7(5-2)6-3/h1-8,32H,33H2,(H,34,35)(H,37,38,39)(H,40,41,42);2*4-6H2,1-3H3
InChIKeyCLDXHCOMIZOUGS-UHFFFAOYSA-N
MW884.92 g/mol
LogP4.77
Rot. Bonds12

About 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)

3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine) (PubChem CID 146673049) has the molecular formula C39H44F4N4O11S2 and a molecular weight of 884.92 g/mol. Its IUPAC name is 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine).

Molecular Properties

Compound Name3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)
PubChem CID146673049
Molecular FormulaC39H44F4N4O11S2
Molecular Weight884.92 g/mol
Exact Mass884.24
IUPAC Name3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)
SMILESCCN(CC)CC.CCN(CC)CC.Nc1ccc2c(-c3ccc(C(=O)Oc4c(F)c(F)cc(F)c4F)cc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)[O-]
InChIInChI=1S/C27H14F4N2O11S2.2C6H15N/c28-14-8-15(29)20(31)23(19(14)30)44-27(36)9-1-2-10(13(7-9)26(34)35)18-11-3-5-16(32)24(45(37,38)39)21(11)43-22-12(18)4-6-17(33)25(22)46(40,41)42;2*1-4-7(5-2)6-3/h1-8,32H,33H2,(H,34,35)(H,37,38,39)(H,40,41,42);2*4-6H2,1-3H3
InChIKeyCLDXHCOMIZOUGS-UHFFFAOYSA-N
XLogP4.77
TPSA246.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.92
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate
CID 155920638
dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate
CID 135564337
3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate
CID 172936995
[6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 170539860
3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
CID 172937375
[6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate
CID 158723642
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
CID 164577302
[6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 170539868
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate
CID 158871566

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)?
The IUPAC name of 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine) (CID 146673049) is 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine).
What is the SMILES notation for 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)?
The canonical SMILES for 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.Nc1ccc2c(-c3ccc(C(=O)Oc4c(F)c(F)cc(F)c4F)cc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)[O-].
What is the InChIKey of 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)?
The InChIKey is CLDXHCOMIZOUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F4N2O11S2.2C6H15N/c28-14-8-15(29)20(31)23(19(14)30)44-27(36)9-1-2-10(13(7-9)26(34)35)18-11-3-5-16(32)24(45(37,38)39)21(11)43-22-12(18)4-6-17(33)25(22)46(40,41)42;2*1-4-7(5-2)6-3/h1-8,32H,33H2,(H,34,35)(H,37,38,39)(H,40,41,42);2*4-6H2,1-3H3.
What are the key properties of 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)?
3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine) has a molecular weight of 884.92 g/mol, XLogP of 4.77, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine) is sourced from PubChem (CID 146673049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).