1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium

C14H19NO — CID 2921251

IUPAC1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium
SMILESCC1=[N+]([O-])C(C)(C)CC(C)c2ccccc21
InChIInChI=1S/C14H19NO/c1-10-9-14(3,4)15(16)11(2)13-8-6-5-7-12(10)13/h5-8,10H,9H2,1-4H3
InChIKeyYSCYVRIPLIXAAW-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.29
Rot. Bonds

About 1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium

1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium (PubChem CID 2921251) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium.

Molecular Properties

Compound Name1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium
PubChem CID2921251
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium
SMILESCC1=[N+]([O-])C(C)(C)CC(C)c2ccccc21
InChIInChI=1S/C14H19NO/c1-10-9-14(3,4)15(16)11(2)13-8-6-5-7-12(10)13/h5-8,10H,9H2,1-4H3
InChIKeyYSCYVRIPLIXAAW-UHFFFAOYSA-N
XLogP3.29
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.29
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 1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium?
The IUPAC name of 1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium (CID 2921251) is 1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium.
What is the SMILES notation for 1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium?
The canonical SMILES for 1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium is CC1=[N+]([O-])C(C)(C)CC(C)c2ccccc21.
What is the InChIKey of 1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium?
The InChIKey is YSCYVRIPLIXAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-10-9-14(3,4)15(16)11(2)13-8-6-5-7-12(10)13/h5-8,10H,9H2,1-4H3.
What are the key properties of 1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium?
1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium has a molecular weight of 217.31 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,5-tetramethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium is sourced from PubChem (CID 2921251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).