[9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C28H32N3O5S+ — CID 59695517

IUPAC[9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NC(C)(C)C)cc3S(=O)(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C28H31N3O5S/c1-28(2,3)29-27(32)17-8-11-22(25(14-17)37(33,34)35)26-20-12-9-18(30(4)5)15-23(20)36-24-16-19(31(6)7)10-13-21(24)26/h8-16H,1-7H3,(H-,29,32,33,34,35)/p+1
InChIKeyQMGFTPMUNFHETJ-UHFFFAOYSA-O
MW522.65 g/mol
LogP4.08
Rot. Bonds4

About [9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 59695517) has the molecular formula C28H32N3O5S+ and a molecular weight of 522.65 g/mol. Its IUPAC name is [9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID59695517
Molecular FormulaC28H32N3O5S+
Molecular Weight522.65 g/mol
Exact Mass522.21
IUPAC Name[9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NC(C)(C)C)cc3S(=O)(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C28H31N3O5S/c1-28(2,3)29-27(32)17-8-11-22(25(14-17)37(33,34)35)26-20-12-9-18(30(4)5)15-23(20)36-24-16-19(31(6)7)10-13-21(24)26/h8-16H,1-7H3,(H-,29,32,33,34,35)/p+1
InChIKeyQMGFTPMUNFHETJ-UHFFFAOYSA-O
XLogP4.08
TPSA102.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.08
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 59695517) is [9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(C(=O)NC(C)(C)C)cc3S(=O)(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is QMGFTPMUNFHETJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N3O5S/c1-28(2,3)29-27(32)17-8-11-22(25(14-17)37(33,34)35)26-20-12-9-18(30(4)5)15-23(20)36-24-16-19(31(6)7)10-13-21(24)26/h8-16H,1-7H3,(H-,29,32,33,34,35)/p+1.
What are the key properties of [9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 522.65 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 59695517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).