3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium

C19H22NO+ — CID 23390854

IUPAC3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium
SMILESCc1cc2c(c(C(C)(C)c3ccccc3)c1)OC[N+](C)=C2
InChIInChI=1S/C19H22NO/c1-14-10-15-12-20(4)13-21-18(15)17(11-14)19(2,3)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3/q+1
InChIKeyDVQPWTZYWHTFPD-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.73
Rot. Bonds2

About 3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium

3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium (PubChem CID 23390854) has the molecular formula C19H22NO+ and a molecular weight of 280.39 g/mol. Its IUPAC name is 3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium
PubChem CID23390854
Molecular FormulaC19H22NO+
Molecular Weight280.39 g/mol
Exact Mass280.17
IUPAC Name3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium
SMILESCc1cc2c(c(C(C)(C)c3ccccc3)c1)OC[N+](C)=C2
InChIInChI=1S/C19H22NO/c1-14-10-15-12-20(4)13-21-18(15)17(11-14)19(2,3)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3/q+1
InChIKeyDVQPWTZYWHTFPD-UHFFFAOYSA-N
XLogP3.73
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium (CID 23390854) is 3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium is Cc1cc2c(c(C(C)(C)c3ccccc3)c1)OC[N+](C)=C2.
What is the InChIKey of 3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium?
The InChIKey is DVQPWTZYWHTFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22NO/c1-14-10-15-12-20(4)13-21-18(15)17(11-14)19(2,3)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3/q+1.
What are the key properties of 3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium?
3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium has a molecular weight of 280.39 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 23390854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).