2'-ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

C30H22N2O2S2+2 — CID 91609953

About 2'-ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

2'-ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (PubChem CID 91609953) has the molecular formula C30H22N2O2S2+2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2'-ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

• Compound Name: 2'-ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
• PubChem CID: 91609953
• Molecular Formula: C30H22N2O2S2+2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2'-ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
• SMILES: CCc1ccc2c(c1)-c1sc3ccccc3[n+]1C1(Oc3ccc(C)cc3-c3sc4ccccc4[n+]31)O2
• InChI: InChI=1S/C30H22N2O2S2/c1-3-19-13-15-25-21(17-19)29-32(23-9-5-7-11-27(23)36-29)30(34-25)31-22-8-4-6-10-26(22)35-28(31)20-16-18(2)12-14-24(20)33-30/h4-17H,3H2,1-2H3/q+2
• InChIKey: XKXOEVDOWJTGRJ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 26.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The IUPAC name of 2'-ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (CID 91609953) is 2'-ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

What is the SMILES notation for 2'-ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The canonical SMILES for 2'-ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is CCc1ccc2c(c1)-c1sc3ccccc3[n+]1C1(Oc3ccc(C)cc3-c3sc4ccccc4[n+]31)O2.

What is the InChIKey of 2'-ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The InChIKey is XKXOEVDOWJTGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O2S2/c1-3-19-13-15-25-21(17-19)29-32(23-9-5-7-11-27(23)36-29)30(34-25)31-22-8-4-6-10-26(22)35-28(31)20-16-18(2)12-14-24(20)33-30/h4-17H,3H2,1-2H3/q+2.

What are the key properties of 2'-ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

2'-ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 506.65 g/mol, XLogP of 6.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 91609953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).