4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one

C24H28N2O4+2 — CID 2045079

IUPAC4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(C[NH+]3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1C
InChIInChI=1S/C24H26N2O4/c1-16-3-5-20-19(12-23(27)30-24(20)17(16)2)14-26-9-7-25(8-10-26)13-18-4-6-21-22(11-18)29-15-28-21/h3-6,11-12H,7-10,13-15H2,1-2H3/p+2
InChIKeyGILNENKPNRBYRD-UHFFFAOYSA-P
MW408.50 g/mol
LogP0.62
Rot. Bonds4

About 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one

4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one (PubChem CID 2045079) has the molecular formula C24H28N2O4+2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one
PubChem CID2045079
Molecular FormulaC24H28N2O4+2
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(C[NH+]3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1C
InChIInChI=1S/C24H26N2O4/c1-16-3-5-20-19(12-23(27)30-24(20)17(16)2)14-26-9-7-25(8-10-26)13-18-4-6-21-22(11-18)29-15-28-21/h3-6,11-12H,7-10,13-15H2,1-2H3/p+2
InChIKeyGILNENKPNRBYRD-UHFFFAOYSA-P
XLogP0.62
TPSA57.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one with MolForge

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Related Compounds

7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2437872
(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9256336
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium
CID 3585993
7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one
CID 2690568
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
4-[[cyclopentyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 16576387
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755145
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9337737

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one (CID 2045079) is 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(C[NH+]3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is GILNENKPNRBYRD-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H26N2O4/c1-16-3-5-20-19(12-23(27)30-24(20)17(16)2)14-26-9-7-25(8-10-26)13-18-4-6-21-22(11-18)29-15-28-21/h3-6,11-12H,7-10,13-15H2,1-2H3/p+2.
What are the key properties of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one?
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 408.50 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 2045079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).