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

C32H42N10+2 — CID 135141333

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

2-N,4-N-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine (PubChem CID 135141333) has the molecular formula C32H42N10+2 and a molecular weight of 566.76 g/mol. Its IUPAC name is 2-N,4-N-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine.

Molecular Properties

• Compound Name: 2-N,4-N-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine
• PubChem CID: 135141333
• Molecular Formula: C32H42N10+2
• Molecular Weight: 566.76 g/mol
• Exact Mass: 566.36
• IUPAC Name: 2-N,4-N-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine
• SMILES: C[n+]1ccn(CCCNc2ccc(Nc3cc(Nc4ccc(NCCCn5cc[n+](C)c5)cc4)c(N)cc3N)cc2)c1
• InChI: InChI=1S/C32H42N10/c1-39-17-19-41(23-39)15-3-13-35-25-5-9-27(10-6-25)37-31-22-32(30(34)21-29(31)33)38-28-11-7-26(8-12-28)36-14-4-16-42-20-18-40(2)24-42/h5-12,17-24,35-38H,3-4,13-16,33-34H2,1-2H3/q+2
• InChIKey: BMIRDUPRWAWMBT-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 117.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.76
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-N,4-N-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine (CID 135141333) is 2-N,4-N-bis[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-N-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine?

The canonical SMILES for 2-N,4-N-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine is C[n+]1ccn(CCCNc2ccc(Nc3cc(Nc4ccc(NCCCn5cc[n+](C)c5)cc4)c(N)cc3N)cc2)c1.

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

The InChIKey is BMIRDUPRWAWMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N10/c1-39-17-19-41(23-39)15-3-13-35-25-5-9-27(10-6-25)37-31-22-32(30(34)21-29(31)33)38-28-11-7-26(8-12-28)36-14-4-16-42-20-18-40(2)24-42/h5-12,17-24,35-38H,3-4,13-16,33-34H2,1-2H3/q+2.

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

2-N,4-N-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine has a molecular weight of 566.76 g/mol, XLogP of 4.59, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,4-N-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine is sourced from PubChem (CID 135141333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).