[4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride

C29H32ClN3 — CID 16599

IUPAC[4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride
SMILESCC/[NH+]=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
LogP1.24
Rot. Bonds5

About [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride

[4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride (PubChem CID 16599) has the molecular formula C29H32ClN3 and a molecular weight of 458.05 g/mol. Its IUPAC name is [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride.

Molecular Properties

Compound Name[4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride
PubChem CID16599
Molecular FormulaC29H32ClN3
Molecular Weight458.05 g/mol
Exact Mass457.23
IUPAC Name[4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride
SMILESCC/[NH+]=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
XLogP1.24
TPSA20.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.05
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Crystal Violet
CID 11057
Malachite Green
CID 11294
Solvent Yellow 34
CID 10298
Gentian violet cation
CID 3468
C.I. Basic Yellow 2
CID 17170
Basic Violet 4
CID 16955
Malachite green cation
CID 11295
C.I. Solvent Violet 8
CID 164877
Basic Blue 7
CID 75444
Methyl Green
CID 6727
Ethyl Green
CID 84671
Benzenamine, 4,4'-((4-(methylimino)-2,5-cyclohexadien-1-ylidene)methylene)bis(N,N-dimethyl-, hydrochloride (1:1)
CID 196986

Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride?
The IUPAC name of [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride (CID 16599) is [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride.
What is the SMILES notation for [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride?
The canonical SMILES for [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride is CC/[NH+]=C1\C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccccc21.[Cl-].
What is the InChIKey of [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride?
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-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride?
[4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride has a molecular weight of 458.05 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride is sourced from PubChem (CID 16599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).