[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride

C39H36ClN3O5S — CID 87350160

IUPAC[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride
SMILESCc1ccccc1Nc1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(C(=O)O)CC3)c3cc/c(=[NH+]\c4ccccc4C)cc-3oc2c1.[Cl-]
InChIInChI=1S/C39H35N3O5S.ClH/c1-25-9-3-6-12-33(25)40-28-15-17-30-35(23-28)47-36-24-29(41-34-13-7-4-10-26(34)2)16-18-31(36)38(30)32-11-5-8-14-37(32)48(45,46)42-21-19-27(20-22-42)39(43)44;/h3-18,23-24,27,40H,19-22H2,1-2H3,(H,43,44);1H/b41-29+;
InChIKeyGSLPFUFKMRJWIW-RQYVBGCCSA-N
MW694.25 g/mol
LogP3.37
Rot. Bonds7

About [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride

[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride (PubChem CID 87350160) has the molecular formula C39H36ClN3O5S and a molecular weight of 694.25 g/mol. Its IUPAC name is [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride.

Molecular Properties

Compound Name[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride
PubChem CID87350160
Molecular FormulaC39H36ClN3O5S
Molecular Weight694.25 g/mol
Exact Mass693.21
IUPAC Name[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride
SMILESCc1ccccc1Nc1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(C(=O)O)CC3)c3cc/c(=[NH+]\c4ccccc4C)cc-3oc2c1.[Cl-]
InChIInChI=1S/C39H35N3O5S.ClH/c1-25-9-3-6-12-33(25)40-28-15-17-30-35(23-28)47-36-24-29(41-34-13-7-4-10-26(34)2)16-18-31(36)38(30)32-11-5-8-14-37(32)48(45,46)42-21-19-27(20-22-42)39(43)44;/h3-18,23-24,27,40H,19-22H2,1-2H3,(H,43,44);1H/b41-29+;
InChIKeyGSLPFUFKMRJWIW-RQYVBGCCSA-N
XLogP3.37
TPSA113.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.25
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium
CID 87738892
[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium
CID 58729563
[6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium
CID 123579874
2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid
CID 10075181
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
[6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140711201
4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid
CID 147201930
[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140630516
2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid
CID 149003458
3-(2-methylanilino)benzo[c]chromen-6-one
CID 134233643
[2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140720549
1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbohydrazide
CID 145162416

Frequently Asked Questions

What is the IUPAC name of [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride?
The IUPAC name of [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride (CID 87350160) is [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride.
What is the SMILES notation for [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride?
The canonical SMILES for [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride is Cc1ccccc1Nc1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(C(=O)O)CC3)c3cc/c(=[NH+]\c4ccccc4C)cc-3oc2c1.[Cl-].
What is the InChIKey of [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride?
The InChIKey is GSLPFUFKMRJWIW-RQYVBGCCSA-N. The full InChI is InChI=1S/C39H35N3O5S.ClH/c1-25-9-3-6-12-33(25)40-28-15-17-30-35(23-28)47-36-24-29(41-34-13-7-4-10-26(34)2)16-18-31(36)38(30)32-11-5-8-14-37(32)48(45,46)42-21-19-27(20-22-42)39(43)44;/h3-18,23-24,27,40H,19-22H2,1-2H3,(H,43,44);1H/b41-29+;.
What are the key properties of [9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride?
[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride has a molecular weight of 694.25 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 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-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride is sourced from PubChem (CID 87350160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).