2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-methylsulfanylbenzoyl]amino]phenyl]ethyl]azanide

C28H36N6OS — CID 155749860

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

2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-methylsulfanylbenzoyl]amino]phenyl]ethyl]azanide (PubChem CID 155749860) has the molecular formula C28H36N6OS and a molecular weight of 504.70 g/mol. Its IUPAC name is 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-methylsulfanylbenzoyl]amino]phenyl]ethyl]azanide.

Molecular Properties

• Compound Name: 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-methylsulfanylbenzoyl]amino]phenyl]ethyl]azanide
• PubChem CID: 155749860
• Molecular Formula: C28H36N6OS
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.27
• IUPAC Name: 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-methylsulfanylbenzoyl]amino]phenyl]ethyl]azanide
• SMILES: CSc1cc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C28H36N6OS/c1-21(29-10-11-30-26-19-33(3)20-26)22-6-5-7-25(16-22)31-28(35)23-8-9-24(27(17-23)36-4)18-34-14-12-32(2)13-15-34/h5-11,16-17,19-21,30H,12-15,18H2,1-4H3,(H,31,35)
• InChIKey: MBVDXLFMZWXGTB-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 64.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	4.47
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-[[4-[(4-methylpiperazin-1-yl)methyl]-3-methylsulfanylbenzoyl]amino]phenyl]ethyl]azanide?

The IUPAC name of 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-methylsulfanylbenzoyl]amino]phenyl]ethyl]azanide (CID 155749860) is 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-methylsulfanylbenzoyl]amino]phenyl]ethyl]azanide.

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

The canonical SMILES for 2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-methylsulfanylbenzoyl]amino]phenyl]ethyl]azanide is CSc1cc(C(=O)Nc2cccc(C(C)[N-]C=CNC3=C[N+](C)=C3)c2)ccc1CN1CCN(C)CC1.

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

The InChIKey is MBVDXLFMZWXGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6OS/c1-21(29-10-11-30-26-19-33(3)20-26)22-6-5-7-25(16-22)31-28(35)23-8-9-24(27(17-23)36-4)18-34-14-12-32(2)13-15-34/h5-11,16-17,19-21,30H,12-15,18H2,1-4H3,(H,31,35).

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

2-[(1-methylazet-1-ium-3-yl)amino]ethenyl-[1-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-methylsulfanylbenzoyl]amino]phenyl]ethyl]azanide has a molecular weight of 504.70 g/mol, XLogP of 4.47, 10 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-[[4-[(4-methylpiperazin-1-yl)methyl]-3-methylsulfanylbenzoyl]amino]phenyl]ethyl]azanide is sourced from PubChem (CID 155749860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).