4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline

C28H34N4 — CID 59057576

IUPAC4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(=NC=CC=C2C=CC(N(C)C)C=C2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H34N4/c1-30(2)25-15-9-22(10-16-25)8-7-21-29-28(23-11-17-26(18-12-23)31(3)4)24-13-19-27(20-14-24)32(5)6/h7-21,25H,1-6H3/b21-7?,22-8-
InChIKeyRCODKSRQOAGJOD-RMDZDAEVSA-N
MW426.61 g/mol
LogP5.15
Rot. Bonds7

About 4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline

4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline (PubChem CID 59057576) has the molecular formula C28H34N4 and a molecular weight of 426.61 g/mol. Its IUPAC name is 4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline
PubChem CID59057576
Molecular FormulaC28H34N4
Molecular Weight426.61 g/mol
Exact Mass426.28
IUPAC Name4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(=NC=CC=C2C=CC(N(C)C)C=C2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H34N4/c1-30(2)25-15-9-22(10-16-25)8-7-21-29-28(23-11-17-26(18-12-23)31(3)4)24-13-19-27(20-14-24)32(5)6/h7-21,25H,1-6H3/b21-7?,22-8-
InChIKeyRCODKSRQOAGJOD-RMDZDAEVSA-N
XLogP5.15
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline
CID 142218753
4-[N-butyl-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline
CID 89258553
[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 22952645
4-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-N,N-dimethylaniline
CID 172971736
CID 102282703
CID 102282703
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
CID 2140180
1,2-bis[4-(dimethylamino)phenyl]ethene-1,2-dithiol
CID 72743774
(E)-3-[4-(dimethylamino)phenyl]but-2-enal
CID 102200939
(Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide
CID 145403709
1-[4-(dimethylamino)phenyl]-2-phenylethane-1,2-dithione
CID 14817511
O-methyl 4-(dimethylamino)benzenecarbothioate
CID 46872087

Frequently Asked Questions

What is the IUPAC name of 4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline?
The IUPAC name of 4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline (CID 59057576) is 4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline is CN(C)c1ccc(C(=NC=CC=C2C=CC(N(C)C)C=C2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline?
The InChIKey is RCODKSRQOAGJOD-RMDZDAEVSA-N. The full InChI is InChI=1S/C28H34N4/c1-30(2)25-15-9-22(10-16-25)8-7-21-29-28(23-11-17-26(18-12-23)31(3)4)24-13-19-27(20-14-24)32(5)6/h7-21,25H,1-6H3/b21-7?,22-8-.
What are the key properties of 4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline?
4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline has a molecular weight of 426.61 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline is sourced from PubChem (CID 59057576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).