(2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]

C27H22N2O2+2 — CID 59909163

About (2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]

(2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] (PubChem CID 59909163) has the molecular formula C27H22N2O2+2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

• Compound Name: (2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]
• PubChem CID: 59909163
• Molecular Formula: C27H22N2O2+2
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.17
• IUPAC Name: (2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]
• SMILES: Cc1cccc2c1O[C@]1(Oc3c(C)cccc3-c3cccc[n+]31)[N+](c1ccccc1)=C2
• InChI: InChI=1S/C27H22N2O2/c1-19-10-8-12-21-18-29(22-13-4-3-5-14-22)27(30-25(19)21)28-17-7-6-16-24(28)23-15-9-11-20(2)26(23)31-27/h3-18H,1-2H3/q+2/t27-/m1/s1
• InChIKey: ZOQYRWHBMRZGJQ-HHHXNRCGSA-N
• XLogP: 5.07
• TPSA: 25.35 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]?

The IUPAC name of (2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] (CID 59909163) is (2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium].

What is the SMILES notation for (2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]?

The canonical SMILES for (2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] is Cc1cccc2c1O[C@]1(Oc3c(C)cccc3-c3cccc[n+]31)[N+](c1ccccc1)=C2.

What is the InChIKey of (2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]?

The InChIKey is ZOQYRWHBMRZGJQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H22N2O2/c1-19-10-8-12-21-18-29(22-13-4-3-5-14-22)27(30-25(19)21)28-17-7-6-16-24(28)23-15-9-11-20(2)26(23)31-27/h3-18H,1-2H3/q+2/t27-/m1/s1.

What are the key properties of (2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]?

(2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 406.49 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 59909163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).