1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium

C34H35N2OS+ — CID 59895710

About 1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium

1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium (PubChem CID 59895710) has the molecular formula C34H35N2OS+ and a molecular weight of 519.73 g/mol. Its IUPAC name is 1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium.

Molecular Properties

• Compound Name: 1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium
• PubChem CID: 59895710
• Molecular Formula: C34H35N2OS+
• Molecular Weight: 519.73 g/mol
• Exact Mass: 519.25
• IUPAC Name: 1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium
• SMILES: CCN1C(=CC2=C/C(=C/C=C/c3oc4ccc5ccccc5c4[n+]3CC)CC(C)(C)C2)Sc2ccccc21
• InChI: InChI=1S/C34H35N2OS/c1-5-35-28-15-9-10-16-30(28)38-32(35)21-25-20-24(22-34(3,4)23-25)12-11-17-31-36(6-2)33-27-14-8-7-13-26(27)18-19-29(33)37-31/h7-21H,5-6,22-23H2,1-4H3/q+1
• InChIKey: YFSWGGICJMSFEF-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 20.26 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium?

The IUPAC name of 1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium (CID 59895710) is 1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium.

What is the SMILES notation for 1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium?

The canonical SMILES for 1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium is CCN1C(=CC2=C/C(=C/C=C/c3oc4ccc5ccccc5c4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.

What is the InChIKey of 1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium?

The InChIKey is YFSWGGICJMSFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N2OS/c1-5-35-28-15-9-10-16-30(28)38-32(35)21-25-20-24(22-34(3,4)23-25)12-11-17-31-36(6-2)33-27-14-8-7-13-26(27)18-19-29(33)37-31/h7-21H,5-6,22-23H2,1-4H3/q+1.

What are the key properties of 1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium?

1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium has a molecular weight of 519.73 g/mol, XLogP of 9.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium is sourced from PubChem (CID 59895710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).