4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium

C20H30N+ — CID 123859665

IUPAC4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium
SMILESC=CC=C1C(=C)C(C)=[N+](C=CC)C=C(C)C1(CC)CCC
InChIInChI=1S/C20H30N/c1-8-12-19-17(6)18(7)21(14-10-3)15-16(5)20(19,11-4)13-9-2/h8,10,12,14-15H,1,6,9,11,13H2,2-5,7H3/q+1
InChIKeyOUYBYKQHNWZSMK-UHFFFAOYSA-N
MW284.47 g/mol
LogP5.78
Rot. Bonds5

About 4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium

4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium (PubChem CID 123859665) has the molecular formula C20H30N+ and a molecular weight of 284.47 g/mol. Its IUPAC name is 4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium.

Molecular Properties

Compound Name4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium
PubChem CID123859665
Molecular FormulaC20H30N+
Molecular Weight284.47 g/mol
Exact Mass284.24
IUPAC Name4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium
SMILESC=CC=C1C(=C)C(C)=[N+](C=CC)C=C(C)C1(CC)CCC
InChIInChI=1S/C20H30N/c1-8-12-19-17(6)18(7)21(14-10-3)15-16(5)20(19,11-4)13-9-2/h8,10,12,14-15H,1,6,9,11,13H2,2-5,7H3/q+1
InChIKeyOUYBYKQHNWZSMK-UHFFFAOYSA-N
XLogP5.78
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.47
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium with MolForge

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Related Compounds

3H-Azepine, 2,5-bis(1,1-dimethylethyl)-
CID 10998164
3,3-Diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium
CID 123602624
6-(2,2-dimethylpropyl)-7-methyl-4H-azepine
CID 67560950
3,4-Dimethyl-7-oxido-7-azoniatricyclo[9.4.0.01,6]pentadeca-2,4,6,8,10,12-hexaene
CID 88213418
2-tert-butyl-4-ethyl-3H-azepine
CID 90743305
4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine
CID 123346363
(2Z)-3-butyl-N-ethenyl-3-methyl-2-prop-2-enylideneheptan-1-imine
CID 129033725
4,4-Dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine
CID 129067533
(E)-N,5-bis(ethenyl)-2,2,6,6-tetramethylnon-4-en-3-imine
CID 132061392
2-[(2Z,4E,10Z,12E,15E,17Z)-7,7,8,13,15-pentamethyl-12-(2-methylcyclohepta-1,3,5,6-tetraen-1-yl)icosa-2,4,10,12,15,17,19-heptaen-5-yl]-3,4-dihydropyridine
CID 132235494
(6Z)-6-(4,4-dimethyl-2-methylidenehexylidene)-3-(2,2-dimethylpropyl)-N-ethenylcyclohexa-2,4-dien-1-imine
CID 134266799
2-tert-butyl-4-(3,3-dimethylbutyl)-3H-azepine
CID 134551045

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium?
The IUPAC name of 4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium (CID 123859665) is 4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium.
What is the SMILES notation for 4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium?
The canonical SMILES for 4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium is C=CC=C1C(=C)C(C)=[N+](C=CC)C=C(C)C1(CC)CCC.
What is the InChIKey of 4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium?
The InChIKey is OUYBYKQHNWZSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N/c1-8-12-19-17(6)18(7)21(14-10-3)15-16(5)20(19,11-4)13-9-2/h8,10,12,14-15H,1,6,9,11,13H2,2-5,7H3/q+1.
What are the key properties of 4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium?
4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium has a molecular weight of 284.47 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium is sourced from PubChem (CID 123859665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).