4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline

C18H21N2O+ — CID 20783578

IUPAC4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline
SMILESCc1cc(C)c2c(c1)C=[N+](c1ccc(N(C)C)cc1)CO2
InChIInChI=1S/C18H21N2O/c1-13-9-14(2)18-15(10-13)11-20(12-21-18)17-7-5-16(6-8-17)19(3)4/h5-11H,12H2,1-4H3/q+1
InChIKeyQPQNFSVDXCUYCR-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.48
Rot. Bonds2

About 4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline

4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline (PubChem CID 20783578) has the molecular formula C18H21N2O+ and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline
PubChem CID20783578
Molecular FormulaC18H21N2O+
Molecular Weight281.38 g/mol
Exact Mass281.16
IUPAC Name4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline
SMILESCc1cc(C)c2c(c1)C=[N+](c1ccc(N(C)C)cc1)CO2
InChIInChI=1S/C18H21N2O/c1-13-9-14(2)18-15(10-13)11-20(12-21-18)17-7-5-16(6-8-17)19(3)4/h5-11H,12H2,1-4H3/q+1
InChIKeyQPQNFSVDXCUYCR-UHFFFAOYSA-N
XLogP3.48
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline (CID 20783578) is 4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline is Cc1cc(C)c2c(c1)C=[N+](c1ccc(N(C)C)cc1)CO2.
What is the InChIKey of 4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline?
The InChIKey is QPQNFSVDXCUYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O/c1-13-9-14(2)18-15(10-13)11-20(12-21-18)17-7-5-16(6-8-17)19(3)4/h5-11H,12H2,1-4H3/q+1.
What are the key properties of 4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline?
4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline has a molecular weight of 281.38 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dimethyl-2H-1,3-benzoxazin-3-ium-3-yl)-N,N-dimethylaniline is sourced from PubChem (CID 20783578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).