4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate

C44H40N5O6S+ — CID 54604189

IUPAC4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
SMILESCC[n+]1cccc2cc(NC(=O)c3ccc(NC(=O)c4ccc(C(=O)Nc5ccc6c(ccc[n+]6CC)c5)cc4)cc3)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C37H31N5O3.C7H8O3S/c1-3-41-21-5-7-28-23-31(17-19-33(28)41)39-36(44)26-11-9-25(10-12-26)35(43)38-30-15-13-27(14-16-30)37(45)40-32-18-20-34-29(24-32)8-6-22-42(34)4-2;1-6-2-4-7(5-3-6)11(8,9)10/h5-24H,3-4H2,1-2H3,(H-2,38,39,40,43,44,45);2-5H,1H3,(H,8,9,10)/p+1
InChIKeyBMJRGIQTVBIOLZ-UHFFFAOYSA-O
MW766.90 g/mol
LogP7.26
Rot. Bonds9

About 4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate

4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate (PubChem CID 54604189) has the molecular formula C44H40N5O6S+ and a molecular weight of 766.90 g/mol. Its IUPAC name is 4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
PubChem CID54604189
Molecular FormulaC44H40N5O6S+
Molecular Weight766.90 g/mol
Exact Mass766.27
IUPAC Name4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
SMILESCC[n+]1cccc2cc(NC(=O)c3ccc(NC(=O)c4ccc(C(=O)Nc5ccc6c(ccc[n+]6CC)c5)cc4)cc3)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C37H31N5O3.C7H8O3S/c1-3-41-21-5-7-28-23-31(17-19-33(28)41)39-36(44)26-11-9-25(10-12-26)35(43)38-30-15-13-27(14-16-30)37(45)40-32-18-20-34-29(24-32)8-6-22-42(34)4-2;1-6-2-4-7(5-3-6)11(8,9)10/h5-24H,3-4H2,1-2H3,(H-2,38,39,40,43,44,45);2-5H,1H3,(H,8,9,10)/p+1
InChIKeyBMJRGIQTVBIOLZ-UHFFFAOYSA-O
XLogP7.26
TPSA152.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.90
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21127593
2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21127283
bis(4-methylbenzenesulfonate);N-(1-methylquinolin-1-ium-6-yl)-2-[4-[2-[(1-methylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide
CID 3052421
1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21123952
bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]naphthalen-1-yl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
CID 3052433
1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21128064
1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
CID 21128058
4-(ethylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 9411634
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 20839923
ethane;4-ethyl-N-(4-methylphenyl)benzamide
CID 143234775
4-(dipropylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 4012286

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate?
The IUPAC name of 4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate (CID 54604189) is 4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate.
What is the SMILES notation for 4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate?
The canonical SMILES for 4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate is CC[n+]1cccc2cc(NC(=O)c3ccc(NC(=O)c4ccc(C(=O)Nc5ccc6c(ccc[n+]6CC)c5)cc4)cc3)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate?
The InChIKey is BMJRGIQTVBIOLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H31N5O3.C7H8O3S/c1-3-41-21-5-7-28-23-31(17-19-33(28)41)39-36(44)26-11-9-25(10-12-26)35(43)38-30-15-13-27(14-16-30)37(45)40-32-18-20-34-29(24-32)8-6-22-42(34)4-2;1-6-2-4-7(5-3-6)11(8,9)10/h5-24H,3-4H2,1-2H3,(H-2,38,39,40,43,44,45);2-5H,1H3,(H,8,9,10)/p+1.
What are the key properties of 4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate?
4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate has a molecular weight of 766.90 g/mol, XLogP of 7.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate is sourced from PubChem (CID 54604189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).