[9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium

C22H18BrN2O3+ — CID 149406399

IUPAC[9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium
SMILESCNc1ccc2c(-c3ccc(Br)cc3C(=O)O)c3cc/c(=[NH+]\C)cc-3oc2c1
InChIInChI=1S/C22H17BrN2O3/c1-24-13-4-7-16-19(10-13)28-20-11-14(25-2)5-8-17(20)21(16)15-6-3-12(23)9-18(15)22(26)27/h3-11,24H,1-2H3,(H,26,27)/p+1/b25-14+
InChIKeyYQJNFWOYZPTQCJ-AFUMVMLFSA-O
MW438.30 g/mol
LogP3.32
Rot. Bonds3

About [9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium

[9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium (PubChem CID 149406399) has the molecular formula C22H18BrN2O3+ and a molecular weight of 438.30 g/mol. Its IUPAC name is [9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium.

Molecular Properties

Compound Name[9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium
PubChem CID149406399
Molecular FormulaC22H18BrN2O3+
Molecular Weight438.30 g/mol
Exact Mass437.05
IUPAC Name[9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium
SMILESCNc1ccc2c(-c3ccc(Br)cc3C(=O)O)c3cc/c(=[NH+]\C)cc-3oc2c1
InChIInChI=1S/C22H17BrN2O3/c1-24-13-4-7-16-19(10-13)28-20-11-14(25-2)5-8-17(20)21(16)15-6-3-12(23)9-18(15)22(26)27/h3-11,24H,1-2H3,(H,26,27)/p+1/b25-14+
InChIKeyYQJNFWOYZPTQCJ-AFUMVMLFSA-O
XLogP3.32
TPSA76.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
CID 139595415
[9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane
CID 158489804
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 71774705
9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 102095945
[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium
CID 101264722
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626
5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
CID 159137947
5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid
CID 20771807
[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 54134167
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123

Frequently Asked Questions

What is the IUPAC name of [9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium?
The IUPAC name of [9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium (CID 149406399) is [9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium.
What is the SMILES notation for [9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium?
The canonical SMILES for [9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium is CNc1ccc2c(-c3ccc(Br)cc3C(=O)O)c3cc/c(=[NH+]\C)cc-3oc2c1.
What is the InChIKey of [9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium?
The InChIKey is YQJNFWOYZPTQCJ-AFUMVMLFSA-O. The full InChI is InChI=1S/C22H17BrN2O3/c1-24-13-4-7-16-19(10-13)28-20-11-14(25-2)5-8-17(20)21(16)15-6-3-12(23)9-18(15)22(26)27/h3-11,24H,1-2H3,(H,26,27)/p+1/b25-14+.
What are the key properties of [9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium?
[9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium has a molecular weight of 438.30 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium is sourced from PubChem (CID 149406399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).