5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium

C25H27N2O7S2Y- — CID 160914916

IUPAC5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium
SMILESCC.CS(=O)(=O)[O-].CS(C)(=O)=O.O=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4[nH]c3cc12.[Y]
InChIInChI=1S/C20H12N2O2.C2H6O2S.C2H6.CH4O3S.Y/c23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24;1-5(2,3)4;1-2;1-5(2,3)4;/h1-10H,(H,21,23)(H,22,24);1-2H3;1-2H3;1H3,(H,2,3,4);/p-1
InChIKeyMTPVHNRTVAUDIX-UHFFFAOYSA-M
MW620.54 g/mol
LogP3.52
Rot. Bonds

About 5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium

5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium (PubChem CID 160914916) has the molecular formula C25H27N2O7S2Y- and a molecular weight of 620.54 g/mol. Its IUPAC name is 5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium.

Molecular Properties

Compound Name5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium
PubChem CID160914916
Molecular FormulaC25H27N2O7S2Y-
Molecular Weight620.54 g/mol
Exact Mass620.03
IUPAC Name5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium
SMILESCC.CS(=O)(=O)[O-].CS(C)(=O)=O.O=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4[nH]c3cc12.[Y]
InChIInChI=1S/C20H12N2O2.C2H6O2S.C2H6.CH4O3S.Y/c23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24;1-5(2,3)4;1-2;1-5(2,3)4;/h1-10H,(H,21,23)(H,22,24);1-2H3;1-2H3;1H3,(H,2,3,4);/p-1
InChIKeyMTPVHNRTVAUDIX-UHFFFAOYSA-M
XLogP3.52
TPSA157.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium?
The IUPAC name of 5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium (CID 160914916) is 5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium.
What is the SMILES notation for 5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium?
The canonical SMILES for 5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium is CC.CS(=O)(=O)[O-].CS(C)(=O)=O.O=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4[nH]c3cc12.[Y].
What is the InChIKey of 5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium?
The InChIKey is MTPVHNRTVAUDIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H12N2O2.C2H6O2S.C2H6.CH4O3S.Y/c23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24;1-5(2,3)4;1-2;1-5(2,3)4;/h1-10H,(H,21,23)(H,22,24);1-2H3;1-2H3;1H3,(H,2,3,4);/p-1.
What are the key properties of 5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium?
5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium has a molecular weight of 620.54 g/mol, XLogP of 3.52, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;ethane;methanesulfonate;methylsulfonylmethane;yttrium is sourced from PubChem (CID 160914916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).