1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium

C15H21NO — CID 664741

IUPAC1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium
SMILESCC1=[N+]([O-])C(C)(C)CC(C)(C)c2ccccc21
InChIInChI=1S/C15H21NO/c1-11-12-8-6-7-9-13(12)14(2,3)10-15(4,5)16(11)17/h6-9H,10H2,1-5H3
InChIKeyLNOLLIWZSUNSPN-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.47
Rot. Bonds

About 1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium

1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium (PubChem CID 664741) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium.

Molecular Properties

Compound Name1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium
PubChem CID664741
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium
SMILESCC1=[N+]([O-])C(C)(C)CC(C)(C)c2ccccc21
InChIInChI=1S/C15H21NO/c1-11-12-8-6-7-9-13(12)14(2,3)10-15(4,5)16(11)17/h6-9H,10H2,1-5H3
InChIKeyLNOLLIWZSUNSPN-UHFFFAOYSA-N
XLogP3.47
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium?
The IUPAC name of 1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium (CID 664741) is 1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium.
What is the SMILES notation for 1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium?
The canonical SMILES for 1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium is CC1=[N+]([O-])C(C)(C)CC(C)(C)c2ccccc21.
What is the InChIKey of 1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium?
The InChIKey is LNOLLIWZSUNSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-11-12-8-6-7-9-13(12)14(2,3)10-15(4,5)16(11)17/h6-9H,10H2,1-5H3.
What are the key properties of 1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium?
1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium has a molecular weight of 231.34 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,5,5-pentamethyl-2-oxido-4H-2-benzazepin-2-ium is sourced from PubChem (CID 664741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).