[4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

C21H33N2+ — CID 143968524

IUPAC[4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESC=CC(C=C1C=CC(=[N+](CC)CC)C=C1)C/C=C/N(CC)CC
InChIInChI=1S/C21H33N2/c1-6-19(12-11-17-22(7-2)8-3)18-20-13-15-21(16-14-20)23(9-4)10-5/h6,11,13-19H,1,7-10,12H2,2-5H3/q+1/b17-11+
InChIKeyNFALJSOAIVSUAM-GZTJUZNOSA-N
MW313.51 g/mol
LogP4.58
Rot. Bonds9

About [4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

[4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (PubChem CID 143968524) has the molecular formula C21H33N2+ and a molecular weight of 313.51 g/mol. Its IUPAC name is [4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.

Molecular Properties

Compound Name[4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
PubChem CID143968524
Molecular FormulaC21H33N2+
Molecular Weight313.51 g/mol
Exact Mass313.26
IUPAC Name[4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESC=CC(C=C1C=CC(=[N+](CC)CC)C=C1)C/C=C/N(CC)CC
InChIInChI=1S/C21H33N2/c1-6-19(12-11-17-22(7-2)8-3)18-20-13-15-21(16-14-20)23(9-4)10-5/h6,11,13-19H,1,7-10,12H2,2-5H3/q+1/b17-11+
InChIKeyNFALJSOAIVSUAM-GZTJUZNOSA-N
XLogP4.58
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-1-(4-but-3-enyl-2,3-difluorocyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methyl-2-methylidenepyrazine
CID 169623338
N-methyl-4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-imine
CID 53800904
(4Z)-N-[(E,3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-1-enyl]hexa-1,4-dien-3-imine
CID 123834333
(4E,7Z)-4,13-dimethyl-2-N-[(E)-3-(4-methylidene-1-pyridinyl)prop-1-enyl]tetradeca-4,7,9,13-tetraene-2,3-diimine
CID 123920861
4-[(1Z,3Z)-1-[[(Z)-but-2-enylidene]amino]penta-1,3-dien-2-yl]-N-[(E)-hex-3-en-3-yl]-N-[(E)-pent-1-enyl]cyclohexa-1,5-dien-1-amine
CID 124112768
(2Z,4Z)-N-(2-ethenylimino-4-methylpent-3-enyl)-N-methyl-4-propan-2-ylhepta-2,4,6-trien-2-amine
CID 132019500
N-[(E)-2-[(6Z)-1-ethyl-6-prop-2-enylidene-3-pyridinyl]but-1-enyl]butan-2-imine
CID 134560273
(6Z)-N-ethenyl-6-(4-methylpent-1-en-3-ylidene)cyclohexa-2,4-dien-1-imine
CID 138745463
N-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane
CID 143019351
(4Z)-2,6-dimethyl-N-(2-methylprop-1-enyl)hepta-4,6-dien-3-imine;ethane
CID 143586114
ethane;1-[(2Z,4E)-4-ethenylhexa-2,4-dien-3-yl]-3-methyl-2-methylidenepyrazine;methylcyclopropane
CID 143756625
(6Z)-N,3-dimethyl-6-propylidenecyclohexa-2,4-dien-1-imine;ethane;(2E)-3-methyl-N-[(1E,3E)-penta-1,3-dienyl]penta-2,4-dien-1-imine
CID 144231143

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The IUPAC name of [4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (CID 143968524) is [4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.
What is the SMILES notation for [4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The canonical SMILES for [4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium is C=CC(C=C1C=CC(=[N+](CC)CC)C=C1)C/C=C/N(CC)CC.
What is the InChIKey of [4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The InChIKey is NFALJSOAIVSUAM-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H33N2/c1-6-19(12-11-17-22(7-2)8-3)18-20-13-15-21(16-14-20)23(9-4)10-5/h6,11,13-19H,1,7-10,12H2,2-5H3/q+1/b17-11+.
What are the key properties of [4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
[4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium has a molecular weight of 313.51 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-5-(diethylamino)-2-ethenylpent-4-enylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium is sourced from PubChem (CID 143968524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).