2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium

C26H31N3O2+2 — CID 163767771

IUPAC2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium
SMILESC[N+]1(C)C2=CC(ON3c4cccc5c4=C(CCC=5)[N+]3(C)C)CC=C2OC2C=CC=CC21
InChIInChI=1S/C26H31N3O2/c1-28(2)21-12-5-6-14-24(21)30-25-16-15-19(17-23(25)28)31-27-20-11-7-9-18-10-8-13-22(26(18)20)29(27,3)4/h5-7,9-12,14,16-17,19,21,24H,8,13,15H2,1-4H3/q+2
InChIKeyKVGKFEDYWYQDRY-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.62
Rot. Bonds2

About 2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium

2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium (PubChem CID 163767771) has the molecular formula C26H31N3O2+2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium.

Molecular Properties

Compound Name2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium
PubChem CID163767771
Molecular FormulaC26H31N3O2+2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium
SMILESC[N+]1(C)C2=CC(ON3c4cccc5c4=C(CCC=5)[N+]3(C)C)CC=C2OC2C=CC=CC21
InChIInChI=1S/C26H31N3O2/c1-28(2)21-12-5-6-14-24(21)30-25-16-15-19(17-23(25)28)31-27-20-11-7-9-18-10-8-13-22(26(18)20)29(27,3)4/h5-7,9-12,14,16-17,19,21,24H,8,13,15H2,1-4H3/q+2
InChIKeyKVGKFEDYWYQDRY-UHFFFAOYSA-N
XLogP2.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium?
The IUPAC name of 2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium (CID 163767771) is 2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium.
What is the SMILES notation for 2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium?
The canonical SMILES for 2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium is C[N+]1(C)C2=CC(ON3c4cccc5c4=C(CCC=5)[N+]3(C)C)CC=C2OC2C=CC=CC21.
What is the InChIKey of 2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium?
The InChIKey is KVGKFEDYWYQDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-28(2)21-12-5-6-14-24(21)30-25-16-15-19(17-23(25)28)31-27-20-11-7-9-18-10-8-13-22(26(18)20)29(27,3)4/h5-7,9-12,14,16-17,19,21,24H,8,13,15H2,1-4H3/q+2.
What are the key properties of 2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium?
2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium has a molecular weight of 417.55 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-2-aza-3-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraen-2-yl)oxy]-10,10-dimethyl-2,3,5a,9a-tetrahydrophenoxazin-10-ium is sourced from PubChem (CID 163767771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).