[4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride

C27H34ClN3 — CID 56841050

IUPAC[4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
SMILESCCNc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(NCC)c(C)c2)cc1C.[Cl-]
InChIInChI=1S/C27H33N3.ClH/c1-7-28-25-15-11-22(17-19(25)3)27(21-9-13-24(14-10-21)30(5)6)23-12-16-26(29-8-2)20(4)18-23;/h9-18H,7-8H2,1-6H3,(H,28,29);1H
InChIKeyIQCVUBLCISTNPX-UHFFFAOYSA-N
MW436.04 g/mol
LogP2.81
Rot. Bonds6

About [4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride

[4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (PubChem CID 56841050) has the molecular formula C27H34ClN3 and a molecular weight of 436.04 g/mol. Its IUPAC name is [4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
PubChem CID56841050
Molecular FormulaC27H34ClN3
Molecular Weight436.04 g/mol
Exact Mass435.24
IUPAC Name[4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
SMILESCCNc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(NCC)c(C)c2)cc1C.[Cl-]
InChIInChI=1S/C27H33N3.ClH/c1-7-28-25-15-11-22(17-19(25)3)27(21-9-13-24(14-10-21)30(5)6)23-12-16-26(29-8-2)20(4)18-23;/h9-18H,7-8H2,1-6H3,(H,28,29);1H
InChIKeyIQCVUBLCISTNPX-UHFFFAOYSA-N
XLogP2.81
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.04
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Crystal Violet
CID 11057
Malachite Green
CID 11294
Desipramine Hydrochloride
CID 65327
Solvent Yellow 34
CID 10298
Gentian violet cation
CID 3468
C.I. Basic Yellow 2
CID 17170
Malachite green cation
CID 11295
Basic Violet 4
CID 16955
1,2-Dihydro-2,2,4-trimethyl-6-phenylquinoline
CID 77098
New Fuchsin
CID 14454445
Basic Blue 7
CID 75444
Benzenamine, 4,4'-carbonimidoylbis(N,N-diethyl-, hydrochloride (1:1)
CID 80679

Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The IUPAC name of [4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (CID 56841050) is [4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The canonical SMILES for [4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride is CCNc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(NCC)c(C)c2)cc1C.[Cl-].
What is the InChIKey of [4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The InChIKey is IQCVUBLCISTNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3.ClH/c1-7-28-25-15-11-22(17-19(25)3)27(21-9-13-24(14-10-21)30(5)6)23-12-16-26(29-8-2)20(4)18-23;/h9-18H,7-8H2,1-6H3,(H,28,29);1H.
What are the key properties of [4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
[4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride has a molecular weight of 436.04 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-(ethylamino)-3-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 56841050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).