ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole

C33H43N2S2+ — CID 91108498

About ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole

ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole (PubChem CID 91108498) has the molecular formula C33H43N2S2+ and a molecular weight of 531.86 g/mol. Its IUPAC name is ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole.

Molecular Properties

• Compound Name: ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
• PubChem CID: 91108498
• Molecular Formula: C33H43N2S2+
• Molecular Weight: 531.86 g/mol
• Exact Mass: 531.29
• IUPAC Name: ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
• SMILES: CC.CC.CC.CC.CN1C(=Cc2sc3ccc4ccccc4c3[n+]2C)Sc2ccc3ccccc3c21
• InChI: InChI=1S/C25H19N2S2.4C2H6/c1-26-22(28-20-13-11-16-7-3-5-9-18(16)24(20)26)15-23-27(2)25-19-10-6-4-8-17(19)12-14-21(25)29-23;4*1-2/h3-15H,1-2H3;4*1-2H3/q+1
• InChIKey: DWEBLTRWNPFSCF-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.86
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole?

The IUPAC name of ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole (CID 91108498) is ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole.

What is the SMILES notation for ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole?

The canonical SMILES for ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole is CC.CC.CC.CC.CN1C(=Cc2sc3ccc4ccccc4c3[n+]2C)Sc2ccc3ccccc3c21.

What is the InChIKey of ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole?

The InChIKey is DWEBLTRWNPFSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N2S2.4C2H6/c1-26-22(28-20-13-11-16-7-3-5-9-18(16)24(20)26)15-23-27(2)25-19-10-6-4-8-17(19)12-14-21(25)29-23;4*1-2/h3-15H,1-2H3;4*1-2H3/q+1;;;;.

What are the key properties of ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole?

ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole has a molecular weight of 531.86 g/mol, XLogP of 10.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 91108498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).