lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate

C22H20LiN2O2SSe+ — CID 102081019

IUPAClithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)[O-])s3)c3ccc(=[N+](C)C)cc-3[se]c2c1.[Li+]
InChIInChI=1S/C22H20N2O2SSe.Li/c1-23(2)13-5-7-15-19(11-13)28-20-12-14(24(3)4)6-8-16(20)21(15)17-9-10-18(27-17)22(25)26;/h5-12H,1-4H3;/q;+1
InChIKeyIYTAMZCJYCFUFU-UHFFFAOYSA-N
MW462.38 g/mol
LogP-0.80
Rot. Bonds3

About lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate

lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate (PubChem CID 102081019) has the molecular formula C22H20LiN2O2SSe+ and a molecular weight of 462.38 g/mol. Its IUPAC name is lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namelithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate
PubChem CID102081019
Molecular FormulaC22H20LiN2O2SSe+
Molecular Weight462.38 g/mol
Exact Mass463.06
IUPAC Namelithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)[O-])s3)c3ccc(=[N+](C)C)cc-3[se]c2c1.[Li+]
InChIInChI=1S/C22H20N2O2SSe.Li/c1-23(2)13-5-7-15-19(11-13)28-20-12-14(24(3)4)6-8-16(20)21(15)17-9-10-18(27-17)22(25)26;/h5-12H,1-4H3;/q;+1
InChIKeyIYTAMZCJYCFUFU-UHFFFAOYSA-N
XLogP-0.80
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium
CID 11496779
[6-(dimethylamino)-9-(2,4,6-trimethylphenyl)selenoxanthen-3-ylidene]-dimethylazanium
CID 11678770
[6-(dimethylamino)-9-methylselenoxanthen-3-ylidene]-dimethylazanium
CID 11504090
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)selenoxanthen-3-ylidene]-dimethylazanium
CID 11620293
[6-(dimethylamino)-9-methylselenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 11504089
[6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium
CID 11635224
[6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 11657516
CID 175727431
CID 175727431
5-chlorosulfonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177399590
[6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide
CID 44565969
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 11621054

Frequently Asked Questions

What is the IUPAC name of lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate?
The IUPAC name of lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate (CID 102081019) is lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate.
What is the SMILES notation for lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate?
The canonical SMILES for lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate is CN(C)c1ccc2c(-c3ccc(C(=O)[O-])s3)c3ccc(=[N+](C)C)cc-3[se]c2c1.[Li+].
What is the InChIKey of lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate?
The InChIKey is IYTAMZCJYCFUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2SSe.Li/c1-23(2)13-5-7-15-19(11-13)28-20-12-14(24(3)4)6-8-16(20)21(15)17-9-10-18(27-17)22(25)26;/h5-12H,1-4H3;/q;+1.
What are the key properties of lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate?
lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate has a molecular weight of 462.38 g/mol, XLogP of -0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate is sourced from PubChem (CID 102081019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).