[6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium

C24H21N2O10S2+ — CID 170539868

IUPAC[6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
SMILESCC(C)C(=O)c1ccc(-c2c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc3c(S(=O)(=O)O)c(N)ccc23)c(OC=O)c1
InChIInChI=1S/C24H20N2O10S2/c1-11(2)20(28)12-3-4-13(18(9-12)35-10-27)19-14-5-7-16(25)23(37(29,30)31)21(14)36-22-15(19)6-8-17(26)24(22)38(32,33)34/h3-11,25H,26H2,1-2H3,(H,29,30,31)(H,32,33,34)/p+1
InChIKeyQNSYOOGXOALDGU-UHFFFAOYSA-O
MW561.57 g/mol
LogP1.31
Rot. Bonds7

About [6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium

[6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium (PubChem CID 170539868) has the molecular formula C24H21N2O10S2+ and a molecular weight of 561.57 g/mol. Its IUPAC name is [6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium.

Molecular Properties

Compound Name[6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
PubChem CID170539868
Molecular FormulaC24H21N2O10S2+
Molecular Weight561.57 g/mol
Exact Mass561.06
IUPAC Name[6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
SMILESCC(C)C(=O)c1ccc(-c2c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc3c(S(=O)(=O)O)c(N)ccc23)c(OC=O)c1
InChIInChI=1S/C24H20N2O10S2/c1-11(2)20(28)12-3-4-13(18(9-12)35-10-27)19-14-5-7-16(25)23(37(29,30)31)21(14)36-22-15(19)6-8-17(26)24(22)38(32,33)34/h3-11,25H,26H2,1-2H3,(H,29,30,31)(H,32,33,34)/p+1
InChIKeyQNSYOOGXOALDGU-UHFFFAOYSA-O
XLogP1.31
TPSA216.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

[6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 170539860
3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid
CID 178093750
2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid
CID 157253483
3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate
CID 155920638
[6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 102227067
3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)
CID 146673049
3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane
CID 153394194
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
[6-amino-9-(2,4-dicarboxyphenyl)-4-sulfo-5-(3-sulfopropylsulfamoyl)xanthen-3-ylidene]azanium;methane;2,2,2-trifluoroacetate
CID 158723642
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-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
CID 172937375
3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid
CID 137482660

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium?
The IUPAC name of [6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium (CID 170539868) is [6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium.
What is the SMILES notation for [6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium?
The canonical SMILES for [6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium is CC(C)C(=O)c1ccc(-c2c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc3c(S(=O)(=O)O)c(N)ccc23)c(OC=O)c1.
What is the InChIKey of [6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium?
The InChIKey is QNSYOOGXOALDGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20N2O10S2/c1-11(2)20(28)12-3-4-13(18(9-12)35-10-27)19-14-5-7-16(25)23(37(29,30)31)21(14)36-22-15(19)6-8-17(26)24(22)38(32,33)34/h3-11,25H,26H2,1-2H3,(H,29,30,31)(H,32,33,34)/p+1.
What are the key properties of [6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium?
[6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium has a molecular weight of 561.57 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-[2-formyloxy-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium is sourced from PubChem (CID 170539868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).