methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium

C33H27N2O4S+ — CID 21340331

IUPACmethyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium
SMILESCN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](/C)c4ccccc4)cc-3oc2c1
InChIInChI=1S/C33H26N2O4S/c1-34(23-11-5-3-6-12-23)25-17-19-27-30(21-25)39-31-22-26(35(2)24-13-7-4-8-14-24)18-20-28(31)33(27)29-15-9-10-16-32(29)40(36,37)38/h3-22H,1-2H3/p+1
InChIKeyNMUVBRCKIFZHGI-UHFFFAOYSA-O
MW547.66 g/mol
LogP6.95
Rot. Bonds5

About methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium

methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium (PubChem CID 21340331) has the molecular formula C33H27N2O4S+ and a molecular weight of 547.66 g/mol. Its IUPAC name is methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium.

Molecular Properties

Compound Namemethyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium
PubChem CID21340331
Molecular FormulaC33H27N2O4S+
Molecular Weight547.66 g/mol
Exact Mass547.17
IUPAC Namemethyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium
SMILESCN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](/C)c4ccccc4)cc-3oc2c1
InChIInChI=1S/C33H26N2O4S/c1-34(23-11-5-3-6-12-23)25-17-19-27-30(21-25)39-31-22-26(35(2)24-13-7-4-8-14-24)18-20-28(31)33(27)29-15-9-10-16-32(29)40(36,37)38/h3-22H,1-2H3/p+1
InChIKeyNMUVBRCKIFZHGI-UHFFFAOYSA-O
XLogP6.95
TPSA73.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium
CID 58729563
(2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium
CID 165341966
[6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium
CID 59467539
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium
CID 164776715
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium
CID 164776745
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium
CID 164776767
ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 130374732
phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium
CID 154627296
methyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium
CID 163940401
CID 59839451
CID 59839451
[9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium
CID 58610535
[9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 59695517

Frequently Asked Questions

What is the IUPAC name of methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium?
The IUPAC name of methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium (CID 21340331) is methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium.
What is the SMILES notation for methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium?
The canonical SMILES for methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium is CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](/C)c4ccccc4)cc-3oc2c1.
What is the InChIKey of methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium?
The InChIKey is NMUVBRCKIFZHGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H26N2O4S/c1-34(23-11-5-3-6-12-23)25-17-19-27-30(21-25)39-31-22-26(35(2)24-13-7-4-8-14-24)18-20-28(31)33(27)29-15-9-10-16-32(29)40(36,37)38/h3-22H,1-2H3/p+1.
What are the key properties of methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium?
methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium has a molecular weight of 547.66 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium is sourced from PubChem (CID 21340331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).