4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one

C23H28N2O2+2 — CID 2002584

IUPAC4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one
SMILESCc1cc(C)c2c(C[NH+]3CC[NH+](Cc4ccccc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C23H26N2O2/c1-17-12-18(2)23-20(14-22(26)27-21(23)13-17)16-25-10-8-24(9-11-25)15-19-6-4-3-5-7-19/h3-7,12-14H,8-11,15-16H2,1-2H3/p+2
InChIKeyXDAGLZQVAFKDDB-UHFFFAOYSA-P
MW364.49 g/mol
LogP0.89
Rot. Bonds4

About 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one

4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one (PubChem CID 2002584) has the molecular formula C23H28N2O2+2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one
PubChem CID2002584
Molecular FormulaC23H28N2O2+2
Molecular Weight364.49 g/mol
Exact Mass364.21
IUPAC Name4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one
SMILESCc1cc(C)c2c(C[NH+]3CC[NH+](Cc4ccccc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C23H26N2O2/c1-17-12-18(2)23-20(14-22(26)27-21(23)13-17)16-25-10-8-24(9-11-25)15-19-6-4-3-5-7-19/h3-7,12-14H,8-11,15-16H2,1-2H3/p+2
InChIKeyXDAGLZQVAFKDDB-UHFFFAOYSA-P
XLogP0.89
TPSA39.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one
CID 2028408
4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one
CID 17250960
5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 665940
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
CID 44666462
1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8901538
6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 7720500
1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8583520
(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9256336
1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one
CID 7660391
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate
CID 44664592
5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one
CID 2196697
1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
CID 9339884

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one?
The IUPAC name of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one (CID 2002584) is 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one?
The canonical SMILES for 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one is Cc1cc(C)c2c(C[NH+]3CC[NH+](Cc4ccccc4)CC3)cc(=O)oc2c1.
What is the InChIKey of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one?
The InChIKey is XDAGLZQVAFKDDB-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H26N2O2/c1-17-12-18(2)23-20(14-22(26)27-21(23)13-17)16-25-10-8-24(9-11-25)15-19-6-4-3-5-7-19/h3-7,12-14H,8-11,15-16H2,1-2H3/p+2.
What are the key properties of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one?
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one has a molecular weight of 364.49 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one is sourced from PubChem (CID 2002584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).