[6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate

C27H26F3N3O15S3 — CID 158723642

IUPAC[6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate
SMILESC.Nc1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)NCCCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H21N3O13S3.C2HF3O2.CH4/c25-16-6-4-13-18(12-3-2-11(23(28)29)10-15(12)24(30)31)14-5-7-17(26)22(43(37,38)39)20(14)40-19(13)21(16)42(35,36)27-8-1-9-41(32,33)34;3-2(4,5)1(6)7;/h2-7,10,26-27H,1,8-9,25H2,(H,28,29)(H,30,31)(H,32,33,34)(H,37,38,39);(H,6,7);1H4
InChIKeyURWLYVBHQSPIAQ-UHFFFAOYSA-N
MW785.71 g/mol
LogP-0.42
Rot. Bonds10

About [6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate

[6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate (PubChem CID 158723642) has the molecular formula C27H26F3N3O15S3 and a molecular weight of 785.71 g/mol. Its IUPAC name is [6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate
PubChem CID158723642
Molecular FormulaC27H26F3N3O15S3
Molecular Weight785.71 g/mol
Exact Mass785.05
IUPAC Name[6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate
SMILESC.Nc1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)NCCCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H21N3O13S3.C2HF3O2.CH4/c25-16-6-4-13-18(12-3-2-11(23(28)29)10-15(12)24(30)31)14-5-7-17(26)22(43(37,38)39)20(14)40-19(13)21(16)42(35,36)27-8-1-9-41(32,33)34;3-2(4,5)1(6)7;/h2-7,10,26-27H,1,8-9,25H2,(H,28,29)(H,30,31)(H,32,33,34)(H,37,38,39);(H,6,7);1H4
InChIKeyURWLYVBHQSPIAQ-UHFFFAOYSA-N
XLogP-0.42
TPSA334.39 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.71
LogP ≤ 5-0.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid
CID 90690488
3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate
CID 155920638
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
3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)
CID 146673049
[6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 102227067
[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-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate
CID 59347941
CID 170656068
CID 170656068
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
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

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate?
The IUPAC name of [6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate (CID 158723642) is [6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate.
What is the SMILES notation for [6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate?
The canonical SMILES for [6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate is C.Nc1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1S(=O)(=O)NCCCS(=O)(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of [6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate?
The InChIKey is URWLYVBHQSPIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O13S3.C2HF3O2.CH4/c25-16-6-4-13-18(12-3-2-11(23(28)29)10-15(12)24(30)31)14-5-7-17(26)22(43(37,38)39)20(14)40-19(13)21(16)42(35,36)27-8-1-9-41(32,33)34;3-2(4,5)1(6)7;/h2-7,10,26-27H,1,8-9,25H2,(H,28,29)(H,30,31)(H,32,33,34)(H,37,38,39);(H,6,7);1H4.
What are the key properties of [6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate?
[6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate has a molecular weight of 785.71 g/mol, XLogP of -0.42, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate is sourced from PubChem (CID 158723642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).