3-[2-[5-[5-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazol-5-yl]propan-1-amine

C28H28N5O2S+ — CID 122547767

About 3-[2-[5-[5-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazol-5-yl]propan-1-amine

3-[2-[5-[5-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazol-5-yl]propan-1-amine (PubChem CID 122547767) has the molecular formula C28H28N5O2S+ and a molecular weight of 498.63 g/mol. Its IUPAC name is 3-[2-[5-[5-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazol-5-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[2-[5-[5-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazol-5-yl]propan-1-amine
• PubChem CID: 122547767
• Molecular Formula: C28H28N5O2S+
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.20
• IUPAC Name: 3-[2-[5-[5-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazol-5-yl]propan-1-amine
• SMILES: C[n+]1ccn(CCCc2ccc3oc(-c4ccc(-c5nc6cc(CCCN)ccc6o5)s4)nc3c2)c1
• InChI: InChI=1S/C28H28N5O2S/c1-32-14-15-33(18-32)13-3-5-20-7-9-24-22(17-20)31-28(35-24)26-11-10-25(36-26)27-30-21-16-19(4-2-12-29)6-8-23(21)34-27/h6-11,14-18H,2-5,12-13,29H2,1H3/q+1
• InChIKey: ZDMNFSYNSNTYQW-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 86.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazol-5-yl]propan-1-amine?

The IUPAC name of 3-[2-[5-[5-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazol-5-yl]propan-1-amine (CID 122547767) is 3-[2-[5-[5-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazol-5-yl]propan-1-amine.

What is the SMILES notation for 3-[2-[5-[5-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazol-5-yl]propan-1-amine?

The canonical SMILES for 3-[2-[5-[5-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazol-5-yl]propan-1-amine is C[n+]1ccn(CCCc2ccc3oc(-c4ccc(-c5nc6cc(CCCN)ccc6o5)s4)nc3c2)c1.

What is the InChIKey of 3-[2-[5-[5-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazol-5-yl]propan-1-amine?

The InChIKey is ZDMNFSYNSNTYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N5O2S/c1-32-14-15-33(18-32)13-3-5-20-7-9-24-22(17-20)31-28(35-24)26-11-10-25(36-26)27-30-21-16-19(4-2-12-29)6-8-23(21)34-27/h6-11,14-18H,2-5,12-13,29H2,1H3/q+1.

What are the key properties of 3-[2-[5-[5-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazol-5-yl]propan-1-amine?

3-[2-[5-[5-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazol-5-yl]propan-1-amine has a molecular weight of 498.63 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[5-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazol-5-yl]propan-1-amine is sourced from PubChem (CID 122547767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).