4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]

C27H20N2O2+2 — CID 22968691

IUPAC4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]
SMILESCc1cccc2c1OC1(Oc3c(C)ccc4ccc5ccc[n+]1c5c34)[n+]1ccccc1-2
InChIInChI=1S/C27H20N2O2/c1-17-7-5-9-21-22-10-3-4-15-28(22)27(30-25(17)21)29-16-6-8-20-14-13-19-12-11-18(2)26(31-27)23(19)24(20)29/h3-16H,1-2H3/q+2
InChIKeyQMAFPHYFHOACKP-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.75
Rot. Bonds

About 4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]

4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] (PubChem CID 22968691) has the molecular formula C27H20N2O2+2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

Compound Name4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]
PubChem CID22968691
Molecular FormulaC27H20N2O2+2
Molecular Weight404.47 g/mol
Exact Mass404.15
IUPAC Name4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]
SMILESCc1cccc2c1OC1(Oc3c(C)ccc4ccc5ccc[n+]1c5c34)[n+]1ccccc1-2
InChIInChI=1S/C27H20N2O2/c1-17-7-5-9-21-22-10-3-4-15-28(22)27(30-25(17)21)29-16-6-8-20-14-13-19-12-11-18(2)26(31-27)23(19)24(20)29/h3-16H,1-2H3/q+2
InChIKeyQMAFPHYFHOACKP-UHFFFAOYSA-N
XLogP4.75
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-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',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]?
The IUPAC name of 4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] (CID 22968691) is 4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium].
What is the SMILES notation for 4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]?
The canonical SMILES for 4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] is Cc1cccc2c1OC1(Oc3c(C)ccc4ccc5ccc[n+]1c5c34)[n+]1ccccc1-2.
What is the InChIKey of 4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]?
The InChIKey is QMAFPHYFHOACKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O2/c1-17-7-5-9-21-22-10-3-4-15-28(22)27(30-25(17)21)29-16-6-8-20-14-13-19-12-11-18(2)26(31-27)23(19)24(20)29/h3-16H,1-2H3/q+2.
What are the key properties of 4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]?
4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 404.47 g/mol, XLogP of 4.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4',5-dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 22968691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).