[(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride

C24H34Cl2N2O2 — CID 11134185

IUPAC[(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride
SMILESC[NH+](C)CC1CC/C(=C\c2ccc(/C=C3\CCC(C[NH+](C)C)C3=O)cc2)C1=O.[Cl-].[Cl-]
InChIInChI=1S/C24H32N2O2.2ClH/c1-25(2)15-21-11-9-19(23(21)27)13-17-5-7-18(8-6-17)14-20-10-12-22(24(20)28)16-26(3)4;;/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3;2*1H/b19-13+,20-14+;;
InChIKeyNAACNLGSZZFTOZ-HPKCLRQXSA-N
MW453.45 g/mol
LogP-5.29
Rot. Bonds6

About [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride

[(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride (PubChem CID 11134185) has the molecular formula C24H34Cl2N2O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride.

Molecular Properties

Compound Name[(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride
PubChem CID11134185
Molecular FormulaC24H34Cl2N2O2
Molecular Weight453.45 g/mol
Exact Mass452.20
IUPAC Name[(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride
SMILESC[NH+](C)CC1CC/C(=C\c2ccc(/C=C3\CCC(C[NH+](C)C)C3=O)cc2)C1=O.[Cl-].[Cl-]
InChIInChI=1S/C24H32N2O2.2ClH/c1-25(2)15-21-11-9-19(23(21)27)13-17-5-7-18(8-6-17)14-20-10-12-22(24(20)28)16-26(3)4;;/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3;2*1H/b19-13+,20-14+;;
InChIKeyNAACNLGSZZFTOZ-HPKCLRQXSA-N
XLogP-5.29
TPSA43.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 5-5.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride 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

[(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
CID 10622515
[(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
CID 10505382
(5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 6516821
(2E,5S)-2-[(4-methoxyphenyl)methylidene]-5-(morpholin-4-ylmethyl)cyclopentan-1-one
CID 92857641
(2Z,5S)-2-[(4-methoxyphenyl)methylidene]-5-(morpholin-4-ylmethyl)cyclopentan-1-one
CID 92530871
(6Z)-2-benzyl-6-benzylidenecyclohexan-1-one
CID 23187438
2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one
CID 67064582
(2E)-2-benzylidene-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride
CID 5468410
(2E)-2-benzylidene-6-butylcyclohexan-1-one
CID 67745313
(5Z)-2-[(dimethylamino)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 67064907
(5Z)-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 6516823
(2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one
CID 9186038

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride?
The IUPAC name of [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride (CID 11134185) is [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride.
What is the SMILES notation for [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride?
The canonical SMILES for [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride is C[NH+](C)CC1CC/C(=C\c2ccc(/C=C3\CCC(C[NH+](C)C)C3=O)cc2)C1=O.[Cl-].[Cl-].
What is the InChIKey of [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride?
The InChIKey is NAACNLGSZZFTOZ-HPKCLRQXSA-N. The full InChI is InChI=1S/C24H32N2O2.2ClH/c1-25(2)15-21-11-9-19(23(21)27)13-17-5-7-18(8-6-17)14-20-10-12-22(24(20)28)16-26(3)4;;/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3;2*1H/b19-13+,20-14+;;.
What are the key properties of [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride?
[(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride has a molecular weight of 453.45 g/mol, XLogP of -5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride is sourced from PubChem (CID 11134185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).