(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one

C24H24NO5+ — CID 7789023

IUPAC(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one
SMILESC[NH+]1C/C(=C/c2ccc3c(c2)OCCO3)C(=O)/C(=C/c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C24H23NO5/c1-25-14-18(10-16-2-4-20-22(12-16)29-8-6-27-20)24(26)19(15-25)11-17-3-5-21-23(13-17)30-9-7-28-21/h2-5,10-13H,6-9,14-15H2,1H3/p+1/b18-10-,19-11+
InChIKeyMSASXWIULNKTSS-OMYAATJGSA-O
MW406.46 g/mol
LogP1.79
Rot. Bonds2

About (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one

(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one (PubChem CID 7789023) has the molecular formula C24H24NO5+ and a molecular weight of 406.46 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one
PubChem CID7789023
Molecular FormulaC24H24NO5+
Molecular Weight406.46 g/mol
Exact Mass406.16
IUPAC Name(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one
SMILESC[NH+]1C/C(=C/c2ccc3c(c2)OCCO3)C(=O)/C(=C/c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C24H23NO5/c1-25-14-18(10-16-2-4-20-22(12-16)29-8-6-27-20)24(26)19(15-25)11-17-3-5-21-23(13-17)30-9-7-28-21/h2-5,10-13H,6-9,14-15H2,1H3/p+1/b18-10-,19-11+
InChIKeyMSASXWIULNKTSS-OMYAATJGSA-O
XLogP1.79
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7276934
(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid
CID 167777556
3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one
CID 3564828
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 2337495
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)imidazolidine-2,4-dione
CID 4298348
(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,7-dimethyl-3,4-dihydronaphthalen-1-one
CID 2697291
N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
CID 2415957
2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328
deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 118916413
4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
CID 170482023
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2063654

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one?
The IUPAC name of (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one (CID 7789023) is (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one.
What is the SMILES notation for (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one?
The canonical SMILES for (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one is C[NH+]1C/C(=C/c2ccc3c(c2)OCCO3)C(=O)/C(=C/c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one?
The InChIKey is MSASXWIULNKTSS-OMYAATJGSA-O. The full InChI is InChI=1S/C24H23NO5/c1-25-14-18(10-16-2-4-20-22(12-16)29-8-6-27-20)24(26)19(15-25)11-17-3-5-21-23(13-17)30-9-7-28-21/h2-5,10-13H,6-9,14-15H2,1H3/p+1/b18-10-,19-11+.
What are the key properties of (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one?
(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one has a molecular weight of 406.46 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one is sourced from PubChem (CID 7789023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).