4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride

C33H40ClN3 — CID 131674675

IUPAC4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride
SMILESCC/N=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21.Cl
InChIInChI=1S/C33H39N3.ClH/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;/h11-24H,6-10H2,1-5H3;1H/b34-32+;
InChIKeyROVRRJSRRSGUOL-FSTCSSKCSA-N
MW514.16 g/mol
LogP8.14
Rot. Bonds9

About 4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride

4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride (PubChem CID 131674675) has the molecular formula C33H40ClN3 and a molecular weight of 514.16 g/mol. Its IUPAC name is 4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride.

Molecular Properties

Compound Name4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride
PubChem CID131674675
Molecular FormulaC33H40ClN3
Molecular Weight514.16 g/mol
Exact Mass513.29
IUPAC Name4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride
SMILESCC/N=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21.Cl
InChIInChI=1S/C33H39N3.ClH/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;/h11-24H,6-10H2,1-5H3;1H/b34-32+;
InChIKeyROVRRJSRRSGUOL-FSTCSSKCSA-N
XLogP8.14
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.16
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;propane
CID 145469154
4-[(E)-[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethyl-3-methylaniline
CID 58160761
4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride
CID 170839353
bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid
CID 170854156
4-[[4-(4-ethenylphenyl)iminonaphthalen-1-ylidene]-(4-methylphenyl)methyl]-N,N-diethylaniline
CID 159806073
4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 158583514
6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate
CID 161306383
[(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 121442993
[4-[[4-[[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]amino]naphthalen-1-yl]-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 132570805
2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 142281008
2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride
CID 161293839
[4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 135133908

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride?
The IUPAC name of 4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride (CID 131674675) is 4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride.
What is the SMILES notation for 4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride?
The canonical SMILES for 4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride is CC/N=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21.Cl.
What is the InChIKey of 4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride?
The InChIKey is ROVRRJSRRSGUOL-FSTCSSKCSA-N. The full InChI is InChI=1S/C33H39N3.ClH/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;/h11-24H,6-10H2,1-5H3;1H/b34-32+;.
What are the key properties of 4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride?
4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride has a molecular weight of 514.16 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride is sourced from PubChem (CID 131674675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).