dimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate

C21H21ClN2O5 — CID 171150833

IUPACdimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate
SMILESCC1=C(c2ccccc2)N=C(c2ccccc2)OC1=CC=[N+](C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H21N2O.ClHO4/c1-16-19(14-15-23(2)3)24-21(18-12-8-5-9-13-18)22-20(16)17-10-6-4-7-11-17;2-1(3,4)5/h4-15H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOKERRMVULYMALB-UHFFFAOYSA-M
MW416.86 g/mol
LogP-0.63
Rot. Bonds3

About dimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate

dimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate (PubChem CID 171150833) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is dimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate.

Molecular Properties

Compound Namedimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate
PubChem CID171150833
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Namedimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate
SMILESCC1=C(c2ccccc2)N=C(c2ccccc2)OC1=CC=[N+](C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H21N2O.ClHO4/c1-16-19(14-15-23(2)3)24-21(18-12-8-5-9-13-18)22-20(16)17-10-6-4-7-11-17;2-1(3,4)5/h4-15H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOKERRMVULYMALB-UHFFFAOYSA-M
XLogP-0.63
TPSA116.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate?
The IUPAC name of dimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate (CID 171150833) is dimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate.
What is the SMILES notation for dimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate?
The canonical SMILES for dimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate is CC1=C(c2ccccc2)N=C(c2ccccc2)OC1=CC=[N+](C)C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of dimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate?
The InChIKey is OKERRMVULYMALB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2O.ClHO4/c1-16-19(14-15-23(2)3)24-21(18-12-8-5-9-13-18)22-20(16)17-10-6-4-7-11-17;2-1(3,4)5/h4-15H,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of dimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate?
dimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate has a molecular weight of 416.86 g/mol, XLogP of -0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(5-methyl-2,4-diphenyl-1,3-oxazin-6-ylidene)ethylidene]azanium perchlorate is sourced from PubChem (CID 171150833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).