4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium]

C31H24N2O2+2 — CID 22968693

IUPAC4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium]
SMILESCc1cccc2c1OC1(Oc3c(C)cc(-c4ccccc4)cc3-c3cccc[n+]31)[n+]1ccccc1-2
InChIInChI=1S/C31H24N2O2/c1-21-11-10-14-25-27-15-6-8-17-32(27)31(34-29(21)25)33-18-9-7-16-28(33)26-20-24(19-22(2)30(26)35-31)23-12-4-3-5-13-23/h3-20H,1-2H3/q+2
InChIKeyOLKBZXOGJYHLBK-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.78
Rot. Bonds1

About 4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium]

4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium] (PubChem CID 22968693) has the molecular formula C31H24N2O2+2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

Compound Name4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium]
PubChem CID22968693
Molecular FormulaC31H24N2O2+2
Molecular Weight456.55 g/mol
Exact Mass456.18
IUPAC Name4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium]
SMILESCc1cccc2c1OC1(Oc3c(C)cc(-c4ccccc4)cc3-c3cccc[n+]31)[n+]1ccccc1-2
InChIInChI=1S/C31H24N2O2/c1-21-11-10-14-25-27-15-6-8-17-32(27)31(34-29(21)25)33-18-9-7-16-28(33)26-20-24(19-22(2)30(26)35-31)23-12-4-3-5-13-23/h3-20H,1-2H3/q+2
InChIKeyOLKBZXOGJYHLBK-UHFFFAOYSA-N
XLogP5.78
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium]?
The IUPAC name of 4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium] (CID 22968693) is 4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium].
What is the SMILES notation for 4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium]?
The canonical SMILES for 4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium] is Cc1cccc2c1OC1(Oc3c(C)cc(-c4ccccc4)cc3-c3cccc[n+]31)[n+]1ccccc1-2.
What is the InChIKey of 4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium]?
The InChIKey is OLKBZXOGJYHLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O2/c1-21-11-10-14-25-27-15-6-8-17-32(27)31(34-29(21)25)33-18-9-7-16-28(33)26-20-24(19-22(2)30(26)35-31)23-12-4-3-5-13-23/h3-20H,1-2H3/q+2.
What are the key properties of 4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium]?
4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 456.55 g/mol, XLogP of 5.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4'-dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 22968693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).