4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride

C29H32ClN3 — CID 170839353

IUPAC4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride
SMILESCC/N=C1\C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccccc21.Cl
InChIInChI=1S/C29H31N3.ClH/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5;/h7-20H,6H2,1-5H3;1H/b30-28+;
InChIKeyJEVGKYBUANQAKG-JOTHOCIUSA-N
MW458.05 g/mol
LogP6.58
Rot. Bonds5

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

4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride (PubChem CID 170839353) has the molecular formula C29H32ClN3 and a molecular weight of 458.05 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride
PubChem CID170839353
Molecular FormulaC29H32ClN3
Molecular Weight458.05 g/mol
Exact Mass457.23
IUPAC Name4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride
SMILESCC/N=C1\C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccccc21.Cl
InChIInChI=1S/C29H31N3.ClH/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5;/h7-20H,6H2,1-5H3;1H/b30-28+;
InChIKeyJEVGKYBUANQAKG-JOTHOCIUSA-N
XLogP6.58
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.05
LogP ≤ 56.58
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;hydrochloride
CID 131674675
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-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline
CID 90716671
4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline
CID 90979931
6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate
CID 161306383
4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid
CID 102445110
4-[[4-(dimethylamino)phenyl]-[2-(4-methylphenyl)iminonaphthalen-1-ylidene]methyl]-N,N-dimethylaniline
CID 21123860
CID 102282703
CID 102282703
[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
4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline
CID 90472468
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11294

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride (CID 170839353) is 4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride is CC/N=C1\C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccccc21.Cl.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride?
The InChIKey is JEVGKYBUANQAKG-JOTHOCIUSA-N. The full InChI is InChI=1S/C29H31N3.ClH/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5;/h7-20H,6H2,1-5H3;1H/b30-28+;.
What are the key properties of 4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride?
4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride has a molecular weight of 458.05 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride is sourced from PubChem (CID 170839353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).