2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide

C27H35N7O — CID 155749955

About 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide

2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide (PubChem CID 155749955) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide.

Molecular Properties

• Compound Name: 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide
• PubChem CID: 155749955
• Molecular Formula: C27H35N7O
• Molecular Weight: 473.63 g/mol
• Exact Mass: 473.29
• IUPAC Name: 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide
• SMILES: Cc1cc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2)cnc1CN1CCN(C)CC1
• InChI: InChI=1S/C27H35N7O/c1-20-14-23(16-30-26(20)19-34-12-10-32(3)11-13-34)27(35)31-24-7-5-6-22(15-24)21(2)28-8-9-29-25-17-33(4)18-25/h5-9,14-18,21,29H,10-13,19H2,1-4H3,(H,31,35)
• InChIKey: PPJRRDBPQGHWPU-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 77.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.63
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide?

The IUPAC name of 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide (CID 155749955) is 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide.

What is the SMILES notation for 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide?

The canonical SMILES for 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide is Cc1cc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2)cnc1CN1CCN(C)CC1.

What is the InChIKey of 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide?

The InChIKey is PPJRRDBPQGHWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O/c1-20-14-23(16-30-26(20)19-34-12-10-32(3)11-13-34)27(35)31-24-7-5-6-22(15-24)21(2)28-8-9-29-25-17-33(4)18-25/h5-9,14-18,21,29H,10-13,19H2,1-4H3,(H,31,35).

What are the key properties of 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide?

2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide has a molecular weight of 473.63 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyridine-3-carbonyl]amino]phenyl]ethyl]azanide is sourced from PubChem (CID 155749955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).