2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide

C32H29FN6O2+2 — CID 171423311

IUPAC2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)c(F)c3)cc2)cc1
InChIInChI=1S/C32H27FN6O2/c1-38-17-13-27(14-18-38)34-23-4-8-25(9-5-23)36-31(40)22-3-12-29(30(33)21-22)32(41)37-26-10-6-24(7-11-26)35-28-15-19-39(2)20-16-28/h3-21H,1-2H3,(H2,36,37,40,41)/p+2
InChIKeyRKZCRVDXHUKVID-UHFFFAOYSA-P
MW548.62 g/mol
LogP5.47
Rot. Bonds8

About 2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide

2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide (PubChem CID 171423311) has the molecular formula C32H29FN6O2+2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide
PubChem CID171423311
Molecular FormulaC32H29FN6O2+2
Molecular Weight548.62 g/mol
Exact Mass548.23
IUPAC Name2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)c(F)c3)cc2)cc1
InChIInChI=1S/C32H27FN6O2/c1-38-17-13-27(14-18-38)34-23-4-8-25(9-5-23)36-31(40)22-3-12-29(30(33)21-22)32(41)37-26-10-6-24(7-11-26)35-28-15-19-39(2)20-16-28/h3-21H,1-2H3,(H2,36,37,40,41)/p+2
InChIKeyRKZCRVDXHUKVID-UHFFFAOYSA-P
XLogP5.47
TPSA90.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide (CID 171423311) is 2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide is C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)c(F)c3)cc2)cc1.
What is the InChIKey of 2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide?
The InChIKey is RKZCRVDXHUKVID-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H27FN6O2/c1-38-17-13-27(14-18-38)34-23-4-8-25(9-5-23)36-31(40)22-3-12-29(30(33)21-22)32(41)37-26-10-6-24(7-11-26)35-28-15-19-39(2)20-16-28/h3-21H,1-2H3,(H2,36,37,40,41)/p+2.
What are the key properties of 2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide?
2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 548.62 g/mol, XLogP of 5.47, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 171423311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).