2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium

C32H31N2OS+ — CID 59088428

About 2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium

2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium (PubChem CID 59088428) has the molecular formula C32H31N2OS+ and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium.

Molecular Properties

• Compound Name: 2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
• PubChem CID: 59088428
• Molecular Formula: C32H31N2OS+
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.22
• IUPAC Name: 2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
• SMILES: CN1C(=CC2=CC(=CC=Cc3oc4ccc5ccccc5c4[n+]3C)CC(C)(C)C2)Sc2ccccc21
• InChI: InChI=1S/C32H31N2OS/c1-32(2)20-22(18-23(21-32)19-30-33(3)26-13-7-8-14-28(26)36-30)10-9-15-29-34(4)31-25-12-6-5-11-24(25)16-17-27(31)35-29/h5-19H,20-21H2,1-4H3/q+1
• InChIKey: VVMJZHKMHLSARG-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 20.26 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	8.18
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 2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

The IUPAC name of 2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium (CID 59088428) is 2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium.

What is the SMILES notation for 2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

The canonical SMILES for 2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium is CN1C(=CC2=CC(=CC=Cc3oc4ccc5ccccc5c4[n+]3C)CC(C)(C)C2)Sc2ccccc21.

What is the InChIKey of 2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

The InChIKey is VVMJZHKMHLSARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N2OS/c1-32(2)20-22(18-23(21-32)19-30-33(3)26-13-7-8-14-28(26)36-30)10-9-15-29-34(4)31-25-12-6-5-11-24(25)16-17-27(31)35-29/h5-19H,20-21H2,1-4H3/q+1.

What are the key properties of 2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium has a molecular weight of 491.68 g/mol, XLogP of 8.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium is sourced from PubChem (CID 59088428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).