4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]

C29H22N2O2+2 — CID 22968692

IUPAC4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]
SMILESCc1cccc2c1OC1(Oc3c(cc4ccccc4c3C)-c3cccc[n+]31)[n+]1ccccc1-2
InChIInChI=1S/C29H22N2O2/c1-19-10-9-13-23-25-14-5-7-16-30(25)29(32-27(19)23)31-17-8-6-15-26(31)24-18-21-11-3-4-12-22(21)20(2)28(24)33-29/h3-18H,1-2H3/q+2
InChIKeyKSVISXYGKKXGGC-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.27
Rot. Bonds

About 4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]

4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] (PubChem CID 22968692) has the molecular formula C29H22N2O2+2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

Compound Name4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]
PubChem CID22968692
Molecular FormulaC29H22N2O2+2
Molecular Weight430.51 g/mol
Exact Mass430.17
IUPAC Name4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]
SMILESCc1cccc2c1OC1(Oc3c(cc4ccccc4c3C)-c3cccc[n+]31)[n+]1ccccc1-2
InChIInChI=1S/C29H22N2O2/c1-19-10-9-13-23-25-14-5-7-16-30(25)29(32-27(19)23)31-17-8-6-15-26(31)24-18-21-11-3-4-12-22(21)20(2)28(24)33-29/h3-18H,1-2H3/q+2
InChIKeyKSVISXYGKKXGGC-UHFFFAOYSA-N
XLogP5.27
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]?
The IUPAC name of 4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] (CID 22968692) is 4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium].
What is the SMILES notation for 4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]?
The canonical SMILES for 4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] is Cc1cccc2c1OC1(Oc3c(cc4ccccc4c3C)-c3cccc[n+]31)[n+]1ccccc1-2.
What is the InChIKey of 4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]?
The InChIKey is KSVISXYGKKXGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O2/c1-19-10-9-13-23-25-14-5-7-16-30(25)29(32-27(19)23)31-17-8-6-15-26(31)24-18-21-11-3-4-12-22(21)20(2)28(24)33-29/h3-18H,1-2H3/q+2.
What are the key properties of 4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]?
4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 430.51 g/mol, XLogP of 5.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4',11-dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 22968692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).