[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium

C30H39N2O6+ — CID 176680619

IUPAC[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium
SMILESCOc1ccc(/C=C2\CC(NC(=O)CCC[NH+](C)C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C30H38N2O6/c1-32(2)13-7-8-29(33)31-24-18-22(14-20-9-11-25(35-3)27(16-20)37-5)30(34)23(19-24)15-21-10-12-26(36-4)28(17-21)38-6/h9-12,14-17,24H,7-8,13,18-19H2,1-6H3,(H,31,33)/p+1/b22-14+,23-15+
InChIKeyIGAUXOOKCBAEIU-HOFJZWJUSA-O
MW523.65 g/mol
LogP2.96
Rot. Bonds11

About [4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium

[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium (PubChem CID 176680619) has the molecular formula C30H39N2O6+ and a molecular weight of 523.65 g/mol. Its IUPAC name is [4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium.

Molecular Properties

Compound Name[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium
PubChem CID176680619
Molecular FormulaC30H39N2O6+
Molecular Weight523.65 g/mol
Exact Mass523.28
IUPAC Name[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium
SMILESCOc1ccc(/C=C2\CC(NC(=O)CCC[NH+](C)C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C30H38N2O6/c1-32(2)13-7-8-29(33)31-24-18-22(14-20-9-11-25(35-3)27(16-20)37-5)30(34)23(19-24)15-21-10-12-26(36-4)28(17-21)38-6/h9-12,14-17,24H,7-8,13,18-19H2,1-6H3,(H,31,33)/p+1/b22-14+,23-15+
InChIKeyIGAUXOOKCBAEIU-HOFJZWJUSA-O
XLogP2.96
TPSA87.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate
CID 176680649
2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide
CID 176680663
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134282
N-cyclopentyl-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2912369
N-cyclopropyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110406403
(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 19616429
N-cyclopentyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110407029
(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one
CID 19577762
(2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
CID 46505888
3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one
CID 155654046
4-amino-N-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]butanamide;hydrochloride
CID 119330409

Frequently Asked Questions

What is the IUPAC name of [4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium?
The IUPAC name of [4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium (CID 176680619) is [4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium.
What is the SMILES notation for [4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium?
The canonical SMILES for [4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium is COc1ccc(/C=C2\CC(NC(=O)CCC[NH+](C)C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC.
What is the InChIKey of [4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium?
The InChIKey is IGAUXOOKCBAEIU-HOFJZWJUSA-O. The full InChI is InChI=1S/C30H38N2O6/c1-32(2)13-7-8-29(33)31-24-18-22(14-20-9-11-25(35-3)27(16-20)37-5)30(34)23(19-24)15-21-10-12-26(36-4)28(17-21)38-6/h9-12,14-17,24H,7-8,13,18-19H2,1-6H3,(H,31,33)/p+1/b22-14+,23-15+.
What are the key properties of [4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium?
[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium has a molecular weight of 523.65 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium is sourced from PubChem (CID 176680619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).