[9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium

C26H23Cl2N2O2+ — CID 59903214

IUPAC[9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium
SMILESC=CNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3c(Cl)ccc(Cl)c3C=O)c2cc1C
InChIInChI=1S/C26H22Cl2N2O2/c1-5-29-21-11-23-16(9-14(21)3)25(26-18(13-31)19(27)7-8-20(26)28)17-10-15(4)22(30-6-2)12-24(17)32-23/h5,7-13,29H,1,6H2,2-4H3/p+1/b30-22+
InChIKeyOZWZQZOCWRMJFL-JBASAIQMSA-O
MW466.39 g/mol
LogP5.50
Rot. Bonds5

About [9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium

[9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium (PubChem CID 59903214) has the molecular formula C26H23Cl2N2O2+ and a molecular weight of 466.39 g/mol. Its IUPAC name is [9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium.

Molecular Properties

Compound Name[9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium
PubChem CID59903214
Molecular FormulaC26H23Cl2N2O2+
Molecular Weight466.39 g/mol
Exact Mass465.11
IUPAC Name[9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium
SMILESC=CNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3c(Cl)ccc(Cl)c3C=O)c2cc1C
InChIInChI=1S/C26H22Cl2N2O2/c1-5-29-21-11-23-16(9-14(21)3)25(26-18(13-31)19(27)7-8-20(26)28)17-10-15(4)22(30-6-2)12-24(17)32-23/h5,7-13,29H,1,6H2,2-4H3/p+1/b30-22+
InChIKeyOZWZQZOCWRMJFL-JBASAIQMSA-O
XLogP5.50
TPSA56.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium?
The IUPAC name of [9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium (CID 59903214) is [9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium.
What is the SMILES notation for [9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium?
The canonical SMILES for [9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium is C=CNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3c(Cl)ccc(Cl)c3C=O)c2cc1C.
What is the InChIKey of [9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium?
The InChIKey is OZWZQZOCWRMJFL-JBASAIQMSA-O. The full InChI is InChI=1S/C26H22Cl2N2O2/c1-5-29-21-11-23-16(9-14(21)3)25(26-18(13-31)19(27)7-8-20(26)28)17-10-15(4)22(30-6-2)12-24(17)32-23/h5,7-13,29H,1,6H2,2-4H3/p+1/b30-22+.
What are the key properties of [9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium?
[9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium has a molecular weight of 466.39 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium is sourced from PubChem (CID 59903214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).