5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]

C16H21NO — CID 2847007

IUPAC5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]
SMILESCC1CC2(CCCCC2)[N+]([O-])=Cc2ccccc21
InChIInChI=1S/C16H21NO/c1-13-11-16(9-5-2-6-10-16)17(18)12-14-7-3-4-8-15(13)14/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3
InChIKeyARBPNYCSPXVPRZ-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.83
Rot. Bonds

About 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]

5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane] (PubChem CID 2847007) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane].

Molecular Properties

Compound Name5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]
PubChem CID2847007
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]
SMILESCC1CC2(CCCCC2)[N+]([O-])=Cc2ccccc21
InChIInChI=1S/C16H21NO/c1-13-11-16(9-5-2-6-10-16)17(18)12-14-7-3-4-8-15(13)14/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3
InChIKeyARBPNYCSPXVPRZ-UHFFFAOYSA-N
XLogP3.83
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.83
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 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]?
The IUPAC name of 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane] (CID 2847007) is 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane].
What is the SMILES notation for 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]?
The canonical SMILES for 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane] is CC1CC2(CCCCC2)[N+]([O-])=Cc2ccccc21.
What is the InChIKey of 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]?
The InChIKey is ARBPNYCSPXVPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-13-11-16(9-5-2-6-10-16)17(18)12-14-7-3-4-8-15(13)14/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3.
What are the key properties of 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]?
5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane] has a molecular weight of 243.35 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane] is sourced from PubChem (CID 2847007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).