2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid

C31H34N2O9S — CID 91293680

IUPAC2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid
SMILESCC.CC.CS(=O)(=O)O.O=C(O)c1ccccc1C(=O)Cc1ccc2cccc(NC(=O)c3ccccc3C(=O)O)c2n1
InChIInChI=1S/C26H18N2O6.2C2H6.CH4O3S/c29-22(17-7-1-3-9-19(17)25(31)32)14-16-13-12-15-6-5-11-21(23(15)27-16)28-24(30)18-8-2-4-10-20(18)26(33)34;2*1-2;1-5(2,3)4/h1-13H,14H2,(H,28,30)(H,31,32)(H,33,34);2*1-2H3;1H3,(H,2,3,4)
InChIKeyHDBOQBFOGZXBST-UHFFFAOYSA-N
MW610.69 g/mol
LogP5.87
Rot. Bonds7

About 2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid

2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid (PubChem CID 91293680) has the molecular formula C31H34N2O9S and a molecular weight of 610.69 g/mol. Its IUPAC name is 2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid.

Molecular Properties

Compound Name2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid
PubChem CID91293680
Molecular FormulaC31H34N2O9S
Molecular Weight610.69 g/mol
Exact Mass610.20
IUPAC Name2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid
SMILESCC.CC.CS(=O)(=O)O.O=C(O)c1ccccc1C(=O)Cc1ccc2cccc(NC(=O)c3ccccc3C(=O)O)c2n1
InChIInChI=1S/C26H18N2O6.2C2H6.CH4O3S/c29-22(17-7-1-3-9-19(17)25(31)32)14-16-13-12-15-6-5-11-21(23(15)27-16)28-24(30)18-8-2-4-10-20(18)26(33)34;2*1-2;1-5(2,3)4/h1-13H,14H2,(H,28,30)(H,31,32)(H,33,34);2*1-2H3;1H3,(H,2,3,4)
InChIKeyHDBOQBFOGZXBST-UHFFFAOYSA-N
XLogP5.87
TPSA188.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(naphthalen-1-ylcarbamoyl)benzoic acid
CID 67617466
2-hydroxy-N-(2-methylquinolin-8-yl)benzamide
CID 62954992
[2-[(dimethylamino)methyl]quinolin-8-yl]carbamic acid
CID 155227462
2-(aminomethyl)-N-quinolin-8-ylbenzamide
CID 82546402
2-[(2-methoxyphenyl)carbamoyl]benzoic acid
CID 762850
2-[(2-methylquinolin-8-yl)amino]benzoic acid
CID 63538689
2-(8-hydroxyquinolin-2-yl)-1-phenylethanone
CID 174915828
2-[[2-(ethylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 4949321
N-[2-(2-cyclopentylethyl)quinolin-8-yl]benzamide
CID 154718849
2-[(2-acetylbenzoyl)amino]benzoic acid
CID 71162267
2-[[2-(phenylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 1008649
2-[2-[8-[(2-carboxy-3,4,5,6-tetrachlorobenzoyl)amino]quinolin-2-yl]-1-hydroxyethyl]-3,4,5,6-tetrachlorobenzoic acid
CID 170230454

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid?
The IUPAC name of 2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid (CID 91293680) is 2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid.
What is the SMILES notation for 2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid?
The canonical SMILES for 2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid is CC.CC.CS(=O)(=O)O.O=C(O)c1ccccc1C(=O)Cc1ccc2cccc(NC(=O)c3ccccc3C(=O)O)c2n1.
What is the InChIKey of 2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid?
The InChIKey is HDBOQBFOGZXBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O6.2C2H6.CH4O3S/c29-22(17-7-1-3-9-19(17)25(31)32)14-16-13-12-15-6-5-11-21(23(15)27-16)28-24(30)18-8-2-4-10-20(18)26(33)34;2*1-2;1-5(2,3)4/h1-13H,14H2,(H,28,30)(H,31,32)(H,33,34);2*1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid?
2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid has a molecular weight of 610.69 g/mol, XLogP of 5.87, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[8-[(2-carboxybenzoyl)amino]quinolin-2-yl]acetyl]benzoic acid;ethane;methanesulfonic acid is sourced from PubChem (CID 91293680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).