[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium

C39H36N3O5S+ — CID 58729563

IUPAC[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium
SMILESCN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(C(=O)O)CC3)c3cc/c(=[N+](\C)c4ccccc4)cc-3oc2c1
InChIInChI=1S/C39H35N3O5S/c1-40(28-11-5-3-6-12-28)30-17-19-32-35(25-30)47-36-26-31(41(2)29-13-7-4-8-14-29)18-20-33(36)38(32)34-15-9-10-16-37(34)48(45,46)42-23-21-27(22-24-42)39(43)44/h3-20,25-27H,21-24H2,1-2H3/p+1
InChIKeyZKUNWFUKMCTLGR-UHFFFAOYSA-O
MW658.80 g/mol
LogP7.19
Rot. Bonds7

About [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium

[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium (PubChem CID 58729563) has the molecular formula C39H36N3O5S+ and a molecular weight of 658.80 g/mol. Its IUPAC name is [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium.

Molecular Properties

Compound Name[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium
PubChem CID58729563
Molecular FormulaC39H36N3O5S+
Molecular Weight658.80 g/mol
Exact Mass658.24
IUPAC Name[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium
SMILESCN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(C(=O)O)CC3)c3cc/c(=[N+](\C)c4ccccc4)cc-3oc2c1
InChIInChI=1S/C39H35N3O5S/c1-40(28-11-5-3-6-12-28)30-17-19-32-35(25-30)47-36-26-31(41(2)29-13-7-4-8-14-29)18-20-33(36)38(32)34-15-9-10-16-37(34)48(45,46)42-23-21-27(22-24-42)39(43)44/h3-20,25-27H,21-24H2,1-2H3/p+1
InChIKeyZKUNWFUKMCTLGR-UHFFFAOYSA-O
XLogP7.19
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[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
methyl-[6-(N-methylanilino)-9-[3-[4-(N'-pentylcarbamimidoyl)piperidin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-phenylazanium
CID 163940401
[6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium
CID 11505665
[6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium
CID 59467539
[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-amino-7H-purin-8-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-[4-(trioxidanylsulfanyl)phenyl]azanium
CID 58989174
[9-[2-[4-[3-[6-[[4-(acetamidomethyl)phenyl]methoxy]-2-aminopurin-9-yl]propylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-[N-methyl-4-(trioxidanylsulfanyl)anilino]xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium
CID 58989143
(2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium
CID 165341966
[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride
CID 87350160
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 159571001
[9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 172541116

Frequently Asked Questions

What is the IUPAC name of [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium?
The IUPAC name of [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium (CID 58729563) is [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium.
What is the SMILES notation for [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium?
The canonical SMILES for [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium is CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(C(=O)O)CC3)c3cc/c(=[N+](\C)c4ccccc4)cc-3oc2c1.
What is the InChIKey of [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium?
The InChIKey is ZKUNWFUKMCTLGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H35N3O5S/c1-40(28-11-5-3-6-12-28)30-17-19-32-35(25-30)47-36-26-31(41(2)29-13-7-4-8-14-29)18-20-33(36)38(32)34-15-9-10-16-37(34)48(45,46)42-23-21-27(22-24-42)39(43)44/h3-20,25-27H,21-24H2,1-2H3/p+1.
What are the key properties of [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium?
[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium has a molecular weight of 658.80 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium is sourced from PubChem (CID 58729563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).