1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide

C25H24N6O — CID 155749693

IUPAC1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide
SMILESCc1cncc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](c4ccccn4)=C3)c2)c1
InChIInChI=1S/C25H24N6O/c1-18-12-21(15-26-14-18)25(32)30-22-7-5-6-20(13-22)19(2)27-10-11-28-23-16-31(17-23)24-8-3-4-9-29-24/h3-17,19,28H,1-2H3,(H,30,32)
InChIKeyRTHRIVWHTGGBDJ-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.80
Rot. Bonds8

About 1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide

1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide (PubChem CID 155749693) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide.

Molecular Properties

Compound Name1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide
PubChem CID155749693
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide
SMILESCc1cncc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](c4ccccn4)=C3)c2)c1
InChIInChI=1S/C25H24N6O/c1-18-12-21(15-26-14-18)25(32)30-22-7-5-6-20(13-22)19(2)27-10-11-28-23-16-31(17-23)24-8-3-4-9-29-24/h3-17,19,28H,1-2H3,(H,30,32)
InChIKeyRTHRIVWHTGGBDJ-UHFFFAOYSA-N
XLogP4.80
TPSA84.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
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 1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide?
The IUPAC name of 1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide (CID 155749693) is 1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide.
What is the SMILES notation for 1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide?
The canonical SMILES for 1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide is Cc1cncc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](c4ccccn4)=C3)c2)c1.
What is the InChIKey of 1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide?
The InChIKey is RTHRIVWHTGGBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-18-12-21(15-26-14-18)25(32)30-22-7-5-6-20(13-22)19(2)27-10-11-28-23-16-31(17-23)24-8-3-4-9-29-24/h3-17,19,28H,1-2H3,(H,30,32).
What are the key properties of 1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide?
1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide has a molecular weight of 424.51 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-methylpyridine-3-carbonyl)amino]phenyl]ethyl-[2-[(1-pyridin-2-ylazet-1-ium-3-yl)amino]ethenyl]azanide is sourced from PubChem (CID 155749693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).