2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate

C32H30N4O4S2 — CID 21028176

IUPAC2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCSSc4ccccn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C32H30N4O4S2/c1-35(2)21-9-12-24-27(18-21)40-28-19-22(36(3)4)10-13-25(28)30(24)23-11-8-20(17-26(23)32(38)39)31(37)34-15-16-41-42-29-7-5-6-14-33-29/h5-14,17-19H,15-16H2,1-4H3,(H-,34,37,38,39)
InChIKeyVDWZZDDOFIXTFK-UHFFFAOYSA-N
MW598.75 g/mol
LogP4.23
Rot. Bonds9

About 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate (PubChem CID 21028176) has the molecular formula C32H30N4O4S2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate.

Molecular Properties

Compound Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate
PubChem CID21028176
Molecular FormulaC32H30N4O4S2
Molecular Weight598.75 g/mol
Exact Mass598.17
IUPAC Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCSSc4ccccn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C32H30N4O4S2/c1-35(2)21-9-12-24-27(18-21)40-28-19-22(36(3)4)10-13-25(28)30(24)23-11-8-20(17-26(23)32(38)39)31(37)34-15-16-41-42-29-7-5-6-14-33-29/h5-14,17-19H,15-16H2,1-4H3,(H-,34,37,38,39)
InChIKeyVDWZZDDOFIXTFK-UHFFFAOYSA-N
XLogP4.23
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.75
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate?
The IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate (CID 21028176) is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate.
What is the SMILES notation for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate?
The canonical SMILES for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate is CN(C)c1ccc2c(-c3ccc(C(=O)NCCSSc4ccccn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate?
The InChIKey is VDWZZDDOFIXTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4S2/c1-35(2)21-9-12-24-27(18-21)40-28-19-22(36(3)4)10-13-25(28)30(24)23-11-8-20(17-26(23)32(38)39)31(37)34-15-16-41-42-29-7-5-6-14-33-29/h5-14,17-19H,15-16H2,1-4H3,(H-,34,37,38,39).
What are the key properties of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate?
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate has a molecular weight of 598.75 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]benzoate is sourced from PubChem (CID 21028176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).