2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium

C26H31N2O2+ — CID 58693324

About 2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium

2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium (PubChem CID 58693324) has the molecular formula C26H31N2O2+ and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium.

Molecular Properties

• Compound Name: 2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium
• PubChem CID: 58693324
• Molecular Formula: C26H31N2O2+
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.24
• IUPAC Name: 2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium
• SMILES: CCCCCCC[n+]1c(C=CC=C2Oc3ccccc3N2CC)oc2ccccc21
• InChI: InChI=1S/C26H31N2O2/c1-3-5-6-7-12-20-28-22-15-9-11-17-24(22)30-26(28)19-13-18-25-27(4-2)21-14-8-10-16-23(21)29-25/h8-11,13-19H,3-7,12,20H2,1-2H3/q+1
• InChIKey: HGBYTIXGCVDIKM-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium?

The IUPAC name of 2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium (CID 58693324) is 2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium.

What is the SMILES notation for 2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium?

The canonical SMILES for 2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium is CCCCCCC[n+]1c(C=CC=C2Oc3ccccc3N2CC)oc2ccccc21.

What is the InChIKey of 2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium?

The InChIKey is HGBYTIXGCVDIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N2O2/c1-3-5-6-7-12-20-28-22-15-9-11-17-24(22)30-26(28)19-13-18-25-27(4-2)21-14-8-10-16-23(21)29-25/h8-11,13-19H,3-7,12,20H2,1-2H3/q+1.

What are the key properties of 2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium?

2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium has a molecular weight of 403.55 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium is sourced from PubChem (CID 58693324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).