5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium

C15H24N+ — CID 123172520

IUPAC5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium
SMILESC=CC1=CC/[N+](=C\C)CC(=C)C1(CC)CC
InChIInChI=1S/C15H24N/c1-6-14-10-11-16(9-4)12-13(5)15(14,7-2)8-3/h6,9-10H,1,5,7-8,11-12H2,2-4H3/q+1/b16-9+
InChIKeyHOOJQISFMGQBBI-CXUHLZMHSA-N
MW218.36 g/mol
LogP3.58
Rot. Bonds3

About 5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium

5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium (PubChem CID 123172520) has the molecular formula C15H24N+ and a molecular weight of 218.36 g/mol. Its IUPAC name is 5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium.

Molecular Properties

Compound Name5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium
PubChem CID123172520
Molecular FormulaC15H24N+
Molecular Weight218.36 g/mol
Exact Mass218.19
IUPAC Name5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium
SMILESC=CC1=CC/[N+](=C\C)CC(=C)C1(CC)CC
InChIInChI=1S/C15H24N/c1-6-14-10-11-16(9-4)12-13(5)15(14,7-2)8-3/h6,9-10H,1,5,7-8,11-12H2,2-4H3/q+1/b16-9+
InChIKeyHOOJQISFMGQBBI-CXUHLZMHSA-N
XLogP3.58
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-Ethenyl-3,3-diethyl-1-ethylidene-2,6-dimethylidenepyridin-1-ium
CID 123723166

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium?
The IUPAC name of 5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium (CID 123172520) is 5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium.
What is the SMILES notation for 5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium?
The canonical SMILES for 5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium is C=CC1=CC/[N+](=C\C)CC(=C)C1(CC)CC.
What is the InChIKey of 5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium?
The InChIKey is HOOJQISFMGQBBI-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H24N/c1-6-14-10-11-16(9-4)12-13(5)15(14,7-2)8-3/h6,9-10H,1,5,7-8,11-12H2,2-4H3/q+1/b16-9+.
What are the key properties of 5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium?
5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium has a molecular weight of 218.36 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-4,4-diethyl-1-ethylidene-3-methylidene-2,7-dihydroazepin-1-ium is sourced from PubChem (CID 123172520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).