[6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium

C34H29As2N2O9+ — CID 59467539

IUPAC[6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium
SMILESCN(c1ccc([As](=O)(O)O)cc1)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](/C)c4ccc([As](=O)(O)O)cc4)cc-3oc2c1
InChIInChI=1S/C34H28As2N2O9/c1-37(23-11-7-21(8-12-23)35(41,42)43)25-15-17-29-31(19-25)47-32-20-26(38(2)24-13-9-22(10-14-24)36(44,45)46)16-18-30(32)33(29)27-5-3-4-6-28(27)34(39)40/h3-20H,1-2H3,(H4-,39,40,41,42,43,44,45,46)/p+1
InChIKeyAPJBQHCDIVLZSY-UHFFFAOYSA-O
MW759.46 g/mol
LogP2.53
Rot. Bonds7

About [6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium

[6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium (PubChem CID 59467539) has the molecular formula C34H29As2N2O9+ and a molecular weight of 759.46 g/mol. Its IUPAC name is [6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium.

Molecular Properties

Compound Name[6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium
PubChem CID59467539
Molecular FormulaC34H29As2N2O9+
Molecular Weight759.46 g/mol
Exact Mass759.03
IUPAC Name[6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium
SMILESCN(c1ccc([As](=O)(O)O)cc1)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](/C)c4ccc([As](=O)(O)O)cc4)cc-3oc2c1
InChIInChI=1S/C34H28As2N2O9/c1-37(23-11-7-21(8-12-23)35(41,42)43)25-15-17-29-31(19-25)47-32-20-26(38(2)24-13-9-22(10-14-24)36(44,45)46)16-18-30(32)33(29)27-5-3-4-6-28(27)34(39)40/h3-20H,1-2H3,(H4-,39,40,41,42,43,44,45,46)/p+1
InChIKeyAPJBQHCDIVLZSY-UHFFFAOYSA-O
XLogP2.53
TPSA171.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.46
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium
CID 21340331
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium
CID 58729563
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
[13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium
CID 166491657
CID 175727431
CID 175727431
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid
CID 71667902
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 54134167
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539

Frequently Asked Questions

What is the IUPAC name of [6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium?
The IUPAC name of [6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium (CID 59467539) is [6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium.
What is the SMILES notation for [6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium?
The canonical SMILES for [6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium is CN(c1ccc([As](=O)(O)O)cc1)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](/C)c4ccc([As](=O)(O)O)cc4)cc-3oc2c1.
What is the InChIKey of [6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium?
The InChIKey is APJBQHCDIVLZSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H28As2N2O9/c1-37(23-11-7-21(8-12-23)35(41,42)43)25-15-17-29-31(19-25)47-32-20-26(38(2)24-13-9-22(10-14-24)36(44,45)46)16-18-30(32)33(29)27-5-3-4-6-28(27)34(39)40/h3-20H,1-2H3,(H4-,39,40,41,42,43,44,45,46)/p+1.
What are the key properties of [6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium?
[6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium has a molecular weight of 759.46 g/mol, XLogP of 2.53, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium is sourced from PubChem (CID 59467539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).