3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid

C25H22N2O11S2 — CID 178093750

IUPAC3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)C(C)C)cc3C(=O)OOC)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C25H22N2O11S2/c1-11(2)20(28)12-4-5-13(16(10-12)25(29)38-36-3)19-14-6-8-17(26)23(39(30,31)32)21(14)37-22-15(19)7-9-18(27)24(22)40(33,34)35/h4-11,26H,27H2,1-3H3,(H,30,31,32)(H,33,34,35)/b26-17+
InChIKeyAWXHOQKQYNXJKK-YZSQISJMSA-N
MW590.59 g/mol
LogP3.32
Rot. Bonds7

About 3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid

3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid (PubChem CID 178093750) has the molecular formula C25H22N2O11S2 and a molecular weight of 590.59 g/mol. Its IUPAC name is 3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid.

Molecular Properties

Compound Name3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid
PubChem CID178093750
Molecular FormulaC25H22N2O11S2
Molecular Weight590.59 g/mol
Exact Mass590.07
IUPAC Name3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)C(C)C)cc3C(=O)OOC)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C25H22N2O11S2/c1-11(2)20(28)12-4-5-13(16(10-12)25(29)38-36-3)19-14-6-8-17(26)23(39(30,31)32)21(14)37-22-15(19)7-9-18(27)24(22)40(33,34)35/h4-11,26H,27H2,1-3H3,(H,30,31,32)(H,33,34,35)/b26-17+
InChIKeyAWXHOQKQYNXJKK-YZSQISJMSA-N
XLogP3.32
TPSA224.35 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid
CID 157253483
3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane
CID 153394194
[6-amino-9-[2-[ethyl(methyl)carbamoyl]-4-(2-methylpropanoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 170539860
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
[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-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid
CID 134217073
3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid
CID 137482660
5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
CID 129238966
dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate
CID 135564337
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid
CID 140826967

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid?
The IUPAC name of 3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid (CID 178093750) is 3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid.
What is the SMILES notation for 3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid?
The canonical SMILES for 3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)C(C)C)cc3C(=O)OOC)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid?
The InChIKey is AWXHOQKQYNXJKK-YZSQISJMSA-N. The full InChI is InChI=1S/C25H22N2O11S2/c1-11(2)20(28)12-4-5-13(16(10-12)25(29)38-36-3)19-14-6-8-17(26)23(39(30,31)32)21(14)37-22-15(19)7-9-18(27)24(22)40(33,34)35/h4-11,26H,27H2,1-3H3,(H,30,31,32)(H,33,34,35)/b26-17+.
What are the key properties of 3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid?
3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid has a molecular weight of 590.59 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid is sourced from PubChem (CID 178093750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).