(2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole

C29H25N2O2+ — CID 91035053

About (2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole

(2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole (PubChem CID 91035053) has the molecular formula C29H25N2O2+ and a molecular weight of 433.53 g/mol. Its IUPAC name is (2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole.

Molecular Properties

• Compound Name: (2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole
• PubChem CID: 91035053
• Molecular Formula: C29H25N2O2+
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.19
• IUPAC Name: (2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole
• SMILES: CCC(=C/c1oc2cc3ccccc3cc2[n+]1C)/C=C1/Oc2cc3ccccc3cc2N1C
• InChI: InChI=1S/C29H25N2O2/c1-4-19(13-28-30(2)24-15-20-9-5-7-11-22(20)17-26(24)32-28)14-29-31(3)25-16-21-10-6-8-12-23(21)18-27(25)33-29/h5-18H,4H2,1-3H3/q+1
• InChIKey: LRFHEDOYEQYGPN-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole?

The IUPAC name of (2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole (CID 91035053) is (2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole.

What is the SMILES notation for (2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole?

The canonical SMILES for (2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole is CCC(=C/c1oc2cc3ccccc3cc2[n+]1C)/C=C1/Oc2cc3ccccc3cc2N1C.

What is the InChIKey of (2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole?

The InChIKey is LRFHEDOYEQYGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N2O2/c1-4-19(13-28-30(2)24-15-20-9-5-7-11-22(20)17-26(24)32-28)14-29-31(3)25-16-21-10-6-8-12-23(21)18-27(25)33-29/h5-18H,4H2,1-3H3/q+1.

What are the key properties of (2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole?

(2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole has a molecular weight of 433.53 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole is sourced from PubChem (CID 91035053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).