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

C51H53N5O9S2 — CID 3052425

IUPAC1-N-[4-[(1-butylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESCCCC[n+]1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CCCC)c4)cc3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C37H37N5O3.2C7H8O3S/c1-3-5-21-41-22-7-10-30(26-41)37(45)39-32-17-15-31(16-18-32)38-35(43)27-11-13-28(14-12-27)36(44)40-33-19-20-34-29(25-33)9-8-24-42(34)23-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-20,22,24-26H,3-6,21,23H2,1-2H3,(H-2,38,39,40,43,44,45);2*2-5H,1H3,(H,8,9,10)
InChIKeyOPBBZXKIFSKFNC-UHFFFAOYSA-N
MW944.14 g/mol
LogP8.57
Rot. Bonds14

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

1-N-[4-[(1-butylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (PubChem CID 3052425) has the molecular formula C51H53N5O9S2 and a molecular weight of 944.14 g/mol. Its IUPAC name is 1-N-[4-[(1-butylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name1-N-[4-[(1-butylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
PubChem CID3052425
Molecular FormulaC51H53N5O9S2
Molecular Weight944.14 g/mol
Exact Mass943.33
IUPAC Name1-N-[4-[(1-butylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESCCCC[n+]1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CCCC)c4)cc3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C37H37N5O3.2C7H8O3S/c1-3-5-21-41-22-7-10-30(26-41)37(45)39-32-17-15-31(16-18-32)38-35(43)27-11-13-28(14-12-27)36(44)40-33-19-20-34-29(25-33)9-8-24-42(34)23-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-20,22,24-26H,3-6,21,23H2,1-2H3,(H-2,38,39,40,43,44,45);2*2-5H,1H3,(H,8,9,10)
InChIKeyOPBBZXKIFSKFNC-UHFFFAOYSA-N
XLogP8.57
TPSA209.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.14
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-butylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 1-N-[4-[(1-butylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (CID 3052425) is 1-N-[4-[(1-butylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 1-N-[4-[(1-butylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 1-N-[4-[(1-butylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is CCCC[n+]1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CCCC)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-butylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The InChIKey is OPBBZXKIFSKFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O3.2C7H8O3S/c1-3-5-21-41-22-7-10-30(26-41)37(45)39-32-17-15-31(16-18-32)38-35(43)27-11-13-28(14-12-27)36(44)40-33-19-20-34-29(25-33)9-8-24-42(34)23-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-20,22,24-26H,3-6,21,23H2,1-2H3,(H-2,38,39,40,43,44,45);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 1-N-[4-[(1-butylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
1-N-[4-[(1-butylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) has a molecular weight of 944.14 g/mol, XLogP of 8.57, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[(1-butylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 3052425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).