2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate)

C47H49N5O8S2 — CID 21127283

IUPAC2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESCCCC[n+]1cccc2cc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CCCC)c4)nc3)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C33H33N5O2.2C7H8O3S/c1-3-5-17-37-19-7-9-24-21-27(12-15-30(24)37)35-32(39)26-11-14-29(34-23-26)33(40)36-28-13-16-31-25(22-28)10-8-20-38(31)18-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-16,19-23H,3-6,17-18H2,1-2H3;2*2-5H,1H3,(H,8,9,10)
InChIKeyPAPNLGQEZMCYQW-UHFFFAOYSA-N
MW876.07 g/mol
LogP7.87
Rot. Bonds12

About 2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate)

2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate) (PubChem CID 21127283) has the molecular formula C47H49N5O8S2 and a molecular weight of 876.07 g/mol. Its IUPAC name is 2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate)
PubChem CID21127283
Molecular FormulaC47H49N5O8S2
Molecular Weight876.07 g/mol
Exact Mass875.30
IUPAC Name2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESCCCC[n+]1cccc2cc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CCCC)c4)nc3)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C33H33N5O2.2C7H8O3S/c1-3-5-17-37-19-7-9-24-21-27(12-15-30(24)37)35-32(39)26-11-14-29(34-23-26)33(40)36-28-13-16-31-25(22-28)10-8-20-38(31)18-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-16,19-23H,3-6,17-18H2,1-2H3;2*2-5H,1H3,(H,8,9,10)
InChIKeyPAPNLGQEZMCYQW-UHFFFAOYSA-N
XLogP7.87
TPSA193.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.07
LogP ≤ 57.87
H-Bond Donors ≤ 52
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 2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate) (CID 21127283) is 2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate) is CCCC[n+]1cccc2cc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CCCC)c4)nc3)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate)?
The InChIKey is PAPNLGQEZMCYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2.2C7H8O3S/c1-3-5-17-37-19-7-9-24-21-27(12-15-30(24)37)35-32(39)26-11-14-29(34-23-26)33(40)36-28-13-16-31-25(22-28)10-8-20-38(31)18-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-16,19-23H,3-6,17-18H2,1-2H3;2*2-5H,1H3,(H,8,9,10).
What are the key properties of 2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate)?
2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate) has a molecular weight of 876.07 g/mol, XLogP of 7.87, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 21127283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).