(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium

C24H30N2O2+2 — CID 9256336

IUPAC(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium
SMILESCc1ccc2c(C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C24H28N2O2/c1-17-8-9-22-20(14-23(27)28-24(22)18(17)2)15-25-21-10-12-26(13-11-21)16-19-6-4-3-5-7-19/h3-9,14,21,25H,10-13,15-16H2,1-2H3/p+2
InChIKeyWZCFJBAEFBNUKA-UHFFFAOYSA-P
MW378.52 g/mol
LogP1.72
Rot. Bonds5

About (1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium

(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium (PubChem CID 9256336) has the molecular formula C24H30N2O2+2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium.

Molecular Properties

Compound Name(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium
PubChem CID9256336
Molecular FormulaC24H30N2O2+2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium
SMILESCc1ccc2c(C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C24H28N2O2/c1-17-8-9-22-20(14-23(27)28-24(22)18(17)2)15-25-21-10-12-26(13-11-21)16-19-6-4-3-5-7-19/h3-9,14,21,25H,10-13,15-16H2,1-2H3/p+2
InChIKeyWZCFJBAEFBNUKA-UHFFFAOYSA-P
XLogP1.72
TPSA51.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.72
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-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 9265670
4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one
CID 11940283
4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2045079
[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9263981
7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
CID 7492362
7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one
CID 2690568
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium
CID 9256570
4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 46269071
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256720
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9436997
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium?
The IUPAC name of (1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium (CID 9256336) is (1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium.
What is the SMILES notation for (1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium?
The canonical SMILES for (1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium is Cc1ccc2c(C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)cc(=O)oc2c1C.
What is the InChIKey of (1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium?
The InChIKey is WZCFJBAEFBNUKA-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H28N2O2/c1-17-8-9-22-20(14-23(27)28-24(22)18(17)2)15-25-21-10-12-26(13-11-21)16-19-6-4-3-5-7-19/h3-9,14,21,25H,10-13,15-16H2,1-2H3/p+2.
What are the key properties of (1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium?
(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium has a molecular weight of 378.52 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium is sourced from PubChem (CID 9256336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).