dilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate

C39H23Li2N3O2S+2 — CID 140600584

IUPACdilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3cc(-c4nc5ccccc5s4)ccc23)c2ccc[nH+]c12
InChIInChI=1S/C39H23N3O2S.2Li/c43-32-17-15-25(28-9-5-19-40-37(28)32)35-23-7-1-2-8-24(23)36(26-16-18-33(44)38-29(26)10-6-20-41-38)30-21-22(13-14-27(30)35)39-42-31-11-3-4-12-34(31)45-39;;/h1-21,43-44H;;/q;2*+1
InChIKeyXZEBOLOEJWIALY-UHFFFAOYSA-N
MW611.58 g/mol
LogP1.69
Rot. Bonds3

About dilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate

dilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600584) has the molecular formula C39H23Li2N3O2S+2 and a molecular weight of 611.58 g/mol. Its IUPAC name is dilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
PubChem CID140600584
Molecular FormulaC39H23Li2N3O2S+2
Molecular Weight611.58 g/mol
Exact Mass611.18
IUPAC Namedilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3cc(-c4nc5ccccc5s4)ccc23)c2ccc[nH+]c12
InChIInChI=1S/C39H23N3O2S.2Li/c43-32-17-15-25(28-9-5-19-40-37(28)32)35-23-7-1-2-8-24(23)36(26-16-18-33(44)38-29(26)10-6-20-41-38)30-21-22(13-14-27(30)35)39-42-31-11-3-4-12-34(31)45-39;;/h1-21,43-44H;;/q;2*+1
InChIKeyXZEBOLOEJWIALY-UHFFFAOYSA-N
XLogP1.69
TPSA87.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.58
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The IUPAC name of dilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate (CID 140600584) is dilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for dilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The canonical SMILES for dilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3cc(-c4nc5ccccc5s4)ccc23)c2ccc[nH+]c12.
What is the InChIKey of dilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The InChIKey is XZEBOLOEJWIALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O2S.2Li/c43-32-17-15-25(28-9-5-19-40-37(28)32)35-23-7-1-2-8-24(23)36(26-16-18-33(44)38-29(26)10-6-20-41-38)30-21-22(13-14-27(30)35)39-42-31-11-3-4-12-34(31)45-39;;/h1-21,43-44H;;/q;2*+1.
What are the key properties of dilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
dilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate has a molecular weight of 611.58 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;5-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).