[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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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).