3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide

C29H29N2O6- — CID 163531129

IUPAC3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide
SMILESCc1cc([N+]([O-])(c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C1ON([O-])C3C2
InChIInChI=1S/C29H29N2O6/c1-18-13-23(31(34,21-9-5-3-6-10-21)22-11-7-4-8-12-22)14-19(2)27(18)35-17-26(32)36-28-20-15-24-25(16-20)30(33)37-29(24)28/h3-14,20,24-25,28-29H,15-17H2,1-2H3/q-1
InChIKeyNHACWSNATDRGEE-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.58
Rot. Bonds7

About 3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide

3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide (PubChem CID 163531129) has the molecular formula C29H29N2O6- and a molecular weight of 501.56 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide
PubChem CID163531129
Molecular FormulaC29H29N2O6-
Molecular Weight501.56 g/mol
Exact Mass501.20
IUPAC Name3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide
SMILESCc1cc([N+]([O-])(c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C1ON([O-])C3C2
InChIInChI=1S/C29H29N2O6/c1-18-13-23(31(34,21-9-5-3-6-10-21)22-11-7-4-8-12-22)14-19(2)27(18)35-17-26(32)36-28-20-15-24-25(16-20)30(33)37-29(24)28/h3-14,20,24-25,28-29H,15-17H2,1-2H3/q-1
InChIKeyNHACWSNATDRGEE-UHFFFAOYSA-N
XLogP5.58
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide?
The IUPAC name of 3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide (CID 163531129) is 3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide.
What is the SMILES notation for 3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide?
The canonical SMILES for 3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide is Cc1cc([N+]([O-])(c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C1ON([O-])C3C2.
What is the InChIKey of 3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide?
The InChIKey is NHACWSNATDRGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2O6/c1-18-13-23(31(34,21-9-5-3-6-10-21)22-11-7-4-8-12-22)14-19(2)27(18)35-17-26(32)36-28-20-15-24-25(16-20)30(33)37-29(24)28/h3-14,20,24-25,28-29H,15-17H2,1-2H3/q-1.
What are the key properties of 3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide?
3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide has a molecular weight of 501.56 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-[(5-oxido-4-oxa-5-azatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-N,N-diphenylbenzeneamine oxide is sourced from PubChem (CID 163531129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).