[9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C32H31N4O4S2+ — CID 21028177

IUPAC[9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
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)/p+1
InChIKeyVDWZZDDOFIXTFK-UHFFFAOYSA-O
MW599.76 g/mol
LogP5.57
Rot. Bonds9

About [9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 21028177) has the molecular formula C32H31N4O4S2+ and a molecular weight of 599.76 g/mol. Its IUPAC name is [9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID21028177
Molecular FormulaC32H31N4O4S2+
Molecular Weight599.76 g/mol
Exact Mass599.18
IUPAC Name[9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
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)/p+1
InChIKeyVDWZZDDOFIXTFK-UHFFFAOYSA-O
XLogP5.57
TPSA98.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 21028177) is [9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(C(=O)NCCSSc4ccccn4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is VDWZZDDOFIXTFK-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 599.76 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-4-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 21028177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).