1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)

C47H45N5O9S2 — CID 3052423

IUPAC1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESCC[n+]1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CC)c4)cc3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C33H29N5O3.2C7H8O3S/c1-3-37-19-5-8-26(22-37)33(41)35-28-15-13-27(14-16-28)34-31(39)23-9-11-24(12-10-23)32(40)36-29-17-18-30-25(21-29)7-6-20-38(30)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-22H,3-4H2,1-2H3,(H-2,34,35,36,39,40,41);2*2-5H,1H3,(H,8,9,10)
InChIKeyXYUOHBNTMLENOQ-UHFFFAOYSA-N
MW888.04 g/mol
LogP7.01
Rot. Bonds10

About 1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)

1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (PubChem CID 3052423) has the molecular formula C47H45N5O9S2 and a molecular weight of 888.04 g/mol. Its IUPAC name is 1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
PubChem CID3052423
Molecular FormulaC47H45N5O9S2
Molecular Weight888.04 g/mol
Exact Mass887.27
IUPAC Name1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESCC[n+]1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CC)c4)cc3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C33H29N5O3.2C7H8O3S/c1-3-37-19-5-8-26(22-37)33(41)35-28-15-13-27(14-16-28)34-31(39)23-9-11-24(12-10-23)32(40)36-29-17-18-30-25(21-29)7-6-20-38(30)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-22H,3-4H2,1-2H3,(H-2,34,35,36,39,40,41);2*2-5H,1H3,(H,8,9,10)
InChIKeyXYUOHBNTMLENOQ-UHFFFAOYSA-N
XLogP7.01
TPSA209.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.04
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (CID 3052423) is 1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is CC[n+]1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CC)c4)cc3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The InChIKey is XYUOHBNTMLENOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O3.2C7H8O3S/c1-3-37-19-5-8-26(22-37)33(41)35-28-15-13-27(14-16-28)34-31(39)23-9-11-24(12-10-23)32(40)36-29-17-18-30-25(21-29)7-6-20-38(30)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-22H,3-4H2,1-2H3,(H-2,34,35,36,39,40,41);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) has a molecular weight of 888.04 g/mol, XLogP of 7.01, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 3052423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).