12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium]

C33H21N3O2S+2 — CID 91804574

IUPAC12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium]
SMILESc1ccc(-n2c3[n+](c4ccccc42)C2(Oc4ccccc4-c4sc5ccccc5[n+]42)Oc2ccccc2-3)cc1
InChIInChI=1S/C33H21N3O2S/c1-2-12-22(13-3-1)34-25-16-6-7-17-26(25)35-31(34)23-14-4-9-19-28(23)37-33(35)36-27-18-8-11-21-30(27)39-32(36)24-15-5-10-20-29(24)38-33/h1-21H/q+2
InChIKeyFNACNBZZOVOVHI-UHFFFAOYSA-N
MW523.62 g/mol
LogP6.66
Rot. Bonds1

About 12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium]

12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium] (PubChem CID 91804574) has the molecular formula C33H21N3O2S+2 and a molecular weight of 523.62 g/mol. Its IUPAC name is 12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

Compound Name12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium]
PubChem CID91804574
Molecular FormulaC33H21N3O2S+2
Molecular Weight523.62 g/mol
Exact Mass523.13
IUPAC Name12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium]
SMILESc1ccc(-n2c3[n+](c4ccccc42)C2(Oc4ccccc4-c4sc5ccccc5[n+]42)Oc2ccccc2-3)cc1
InChIInChI=1S/C33H21N3O2S/c1-2-12-22(13-3-1)34-25-16-6-7-17-26(25)35-31(34)23-14-4-9-19-28(23)37-33(35)36-27-18-8-11-21-30(27)39-32(36)24-15-5-10-20-29(24)38-33/h1-21H/q+2
InChIKeyFNACNBZZOVOVHI-UHFFFAOYSA-N
XLogP6.66
TPSA31.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium]?
The IUPAC name of 12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium] (CID 91804574) is 12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium].
What is the SMILES notation for 12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium]?
The canonical SMILES for 12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium] is c1ccc(-n2c3[n+](c4ccccc42)C2(Oc4ccccc4-c4sc5ccccc5[n+]42)Oc2ccccc2-3)cc1.
What is the InChIKey of 12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium]?
The InChIKey is FNACNBZZOVOVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3O2S/c1-2-12-22(13-3-1)34-25-16-6-7-17-26(25)35-31(34)23-14-4-9-19-28(23)37-33(35)36-27-18-8-11-21-30(27)39-32(36)24-15-5-10-20-29(24)38-33/h1-21H/q+2.
What are the key properties of 12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium]?
12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 523.62 g/mol, XLogP of 6.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12'-phenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 91804574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).