2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine

C28H36N7O+ — CID 155329457

About 2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine

2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine (PubChem CID 155329457) has the molecular formula C28H36N7O+ and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine.

Molecular Properties

• Compound Name: 2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine
• PubChem CID: 155329457
• Molecular Formula: C28H36N7O+
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.30
• IUPAC Name: 2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine
• SMILES: CCOc1ccc(Nc2cc(Nc3ccc(NCCCn4cc[n+](C)c4)cc3)c(N)cc2NC)cc1
• InChI: InChI=1S/C28H36N7O/c1-4-36-24-12-10-23(11-13-24)33-28-19-26(25(29)18-27(28)30-2)32-22-8-6-21(7-9-22)31-14-5-15-35-17-16-34(3)20-35/h6-13,16-20,30-33H,4-5,14-15,29H2,1-3H3/q+1
• InChIKey: YKGURGAQPOLFRA-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 92.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine?

The IUPAC name of 2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine (CID 155329457) is 2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine.

What is the SMILES notation for 2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine?

The canonical SMILES for 2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine is CCOc1ccc(Nc2cc(Nc3ccc(NCCCn4cc[n+](C)c4)cc3)c(N)cc2NC)cc1.

What is the InChIKey of 2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine?

The InChIKey is YKGURGAQPOLFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N7O/c1-4-36-24-12-10-23(11-13-24)33-28-19-26(25(29)18-27(28)30-2)32-22-8-6-21(7-9-22)31-14-5-15-35-17-16-34(3)20-35/h6-13,16-20,30-33H,4-5,14-15,29H2,1-3H3/q+1.

What are the key properties of 2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine?

2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine has a molecular weight of 486.64 g/mol, XLogP of 5.32, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine is sourced from PubChem (CID 155329457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).