benzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium

C17H24NO+ — CID 4256414

IUPACbenzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium
SMILESCCOC1=C/C(=[NH+]\Cc2ccccc2)CC(C)(C)C1
InChIInChI=1S/C17H23NO/c1-4-19-16-10-15(11-17(2,3)12-16)18-13-14-8-6-5-7-9-14/h5-10H,4,11-13H2,1-3H3/p+1/b18-15+
InChIKeyFDBHOJZZJJUOKZ-OBGWFSINSA-O
MW258.38 g/mol
LogP2.45
Rot. Bonds4

About benzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium

benzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium (PubChem CID 4256414) has the molecular formula C17H24NO+ and a molecular weight of 258.38 g/mol. Its IUPAC name is benzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium.

Molecular Properties

Compound Namebenzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium
PubChem CID4256414
Molecular FormulaC17H24NO+
Molecular Weight258.38 g/mol
Exact Mass258.19
IUPAC Namebenzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium
SMILESCCOC1=C/C(=[NH+]\Cc2ccccc2)CC(C)(C)C1
InChIInChI=1S/C17H23NO/c1-4-19-16-10-15(11-17(2,3)12-16)18-13-14-8-6-5-7-9-14/h5-10H,4,11-13H2,1-3H3/p+1/b18-15+
InChIKeyFDBHOJZZJJUOKZ-OBGWFSINSA-O
XLogP2.45
TPSA23.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium?
The IUPAC name of benzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium (CID 4256414) is benzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium.
What is the SMILES notation for benzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium?
The canonical SMILES for benzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium is CCOC1=C/C(=[NH+]\Cc2ccccc2)CC(C)(C)C1.
What is the InChIKey of benzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium?
The InChIKey is FDBHOJZZJJUOKZ-OBGWFSINSA-O. The full InChI is InChI=1S/C17H23NO/c1-4-19-16-10-15(11-17(2,3)12-16)18-13-14-8-6-5-7-9-14/h5-10H,4,11-13H2,1-3H3/p+1/b18-15+.
What are the key properties of benzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium?
benzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium has a molecular weight of 258.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium is sourced from PubChem (CID 4256414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).