2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate)

C29H23F6N5O8S2 — CID 139091445

IUPAC2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate)
SMILESC[n+]1cc(NC(=O)c2cccc(C(=O)Nc3cc4ccccc4[n+](C)c3)n2)cc2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H21N5O2.2CHF3O3S/c1-31-16-20(14-18-8-3-5-12-24(18)31)28-26(33)22-10-7-11-23(30-22)27(34)29-21-15-19-9-4-6-13-25(19)32(2)17-21;2*2-1(3,4)8(5,6)7/h3-17H,1-2H3;2*(H,5,6,7)
InChIKeyPSKOBHGXMKVFAO-UHFFFAOYSA-N
MW747.65 g/mol
LogP3.64
Rot. Bonds4

About 2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate)

2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate) (PubChem CID 139091445) has the molecular formula C29H23F6N5O8S2 and a molecular weight of 747.65 g/mol. Its IUPAC name is 2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate)
PubChem CID139091445
Molecular FormulaC29H23F6N5O8S2
Molecular Weight747.65 g/mol
Exact Mass747.09
IUPAC Name2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate)
SMILESC[n+]1cc(NC(=O)c2cccc(C(=O)Nc3cc4ccccc4[n+](C)c3)n2)cc2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H21N5O2.2CHF3O3S/c1-31-16-20(14-18-8-3-5-12-24(18)31)28-26(33)22-10-7-11-23(30-22)27(34)29-21-15-19-9-4-6-13-25(19)32(2)17-21;2*2-1(3,4)8(5,6)7/h3-17H,1-2H3;2*(H,5,6,7)
InChIKeyPSKOBHGXMKVFAO-UHFFFAOYSA-N
XLogP3.64
TPSA193.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.65
LogP ≤ 53.64
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate)?
The IUPAC name of 2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate) (CID 139091445) is 2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate).
What is the SMILES notation for 2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate)?
The canonical SMILES for 2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate) is C[n+]1cc(NC(=O)c2cccc(C(=O)Nc3cc4ccccc4[n+](C)c3)n2)cc2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate)?
The InChIKey is PSKOBHGXMKVFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2.2CHF3O3S/c1-31-16-20(14-18-8-3-5-12-24(18)31)28-26(33)22-10-7-11-23(30-22)27(34)29-21-15-19-9-4-6-13-25(19)32(2)17-21;2*2-1(3,4)8(5,6)7/h3-17H,1-2H3;2*(H,5,6,7).
What are the key properties of 2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate)?
2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate) has a molecular weight of 747.65 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139091445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).