[chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium

C18H21ClN3+ — CID 20704493

IUPAC[chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium
SMILESCc1ccc(N/C(=N/C(Cl)=[N+](C)C)c2ccccc2)c(C)c1
InChIInChI=1S/C18H20ClN3/c1-13-10-11-16(14(2)12-13)20-17(21-18(19)22(3)4)15-8-6-5-7-9-15/h5-12H,1-4H3/p+1
InChIKeyNJHYHIJILGAUCZ-UHFFFAOYSA-O
MW314.84 g/mol
LogP4.03
Rot. Bonds2

About [chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium

[chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium (PubChem CID 20704493) has the molecular formula C18H21ClN3+ and a molecular weight of 314.84 g/mol. Its IUPAC name is [chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium.

Molecular Properties

Compound Name[chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium
PubChem CID20704493
Molecular FormulaC18H21ClN3+
Molecular Weight314.84 g/mol
Exact Mass314.14
IUPAC Name[chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium
SMILESCc1ccc(N/C(=N/C(Cl)=[N+](C)C)c2ccccc2)c(C)c1
InChIInChI=1S/C18H20ClN3/c1-13-10-11-16(14(2)12-13)20-17(21-18(19)22(3)4)15-8-6-5-7-9-15/h5-12H,1-4H3/p+1
InChIKeyNJHYHIJILGAUCZ-UHFFFAOYSA-O
XLogP4.03
TPSA27.40 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-(benzenesulfonyl)-4-chloro-N-(2,4-dimethylphenyl)benzenecarboximidamide
CID 6343610
1-(2,4-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3666983
N-(2-bromophenyl)-N'-(2,4-dimethylphenyl)benzenecarboximidamide
CID 102484487
2-benzoyl-N-(2,4-dimethylphenyl)benzamide
CID 16624399
N,N'-bis(2,4-dimethylphenyl)oxamide
CID 3416969
N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide
CID 3462359
N-(4-benzamido-3-methylphenyl)-2,4-dimethylbenzamide
CID 1288920
2,2-dichloro-N-(2,4-dimethylphenyl)-3-phenylcyclopropane-1-carboxamide
CID 4590614
1-N-(2,4-dimethylphenyl)-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109140799
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
N-(2,4-dimethylphenyl)-3-hydroxybut-2-enamide
CID 86134695
(2S)-N-(2,4-dimethylphenyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9248607

Frequently Asked Questions

What is the IUPAC name of [chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium?
The IUPAC name of [chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium (CID 20704493) is [chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium.
What is the SMILES notation for [chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium?
The canonical SMILES for [chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium is Cc1ccc(N/C(=N/C(Cl)=[N+](C)C)c2ccccc2)c(C)c1.
What is the InChIKey of [chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium?
The InChIKey is NJHYHIJILGAUCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClN3/c1-13-10-11-16(14(2)12-13)20-17(21-18(19)22(3)4)15-8-6-5-7-9-15/h5-12H,1-4H3/p+1.
What are the key properties of [chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium?
[chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium has a molecular weight of 314.84 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-[(E)-[(2,4-dimethylanilino)-phenylmethylidene]amino]methylidene]-dimethylazanium is sourced from PubChem (CID 20704493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).