(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium

C23H28NO5+ — CID 8551911

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCCc1cc2c(C[NH+](C)Cc3cc(OC)c(OC)cc3C)cc(=O)oc2cc1O
InChIInChI=1S/C23H27NO5/c1-6-15-8-18-17(10-23(26)29-20(18)11-19(15)25)13-24(3)12-16-9-22(28-5)21(27-4)7-14(16)2/h7-11,25H,6,12-13H2,1-5H3/p+1
InChIKeyNWSKLUIWXPHTEB-UHFFFAOYSA-O
MW398.48 g/mol
LogP2.60
Rot. Bonds7

About (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium

(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium (PubChem CID 8551911) has the molecular formula C23H28NO5+ and a molecular weight of 398.48 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
PubChem CID8551911
Molecular FormulaC23H28NO5+
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCCc1cc2c(C[NH+](C)Cc3cc(OC)c(OC)cc3C)cc(=O)oc2cc1O
InChIInChI=1S/C23H27NO5/c1-6-15-8-18-17(10-23(26)29-20(18)11-19(15)25)13-24(3)12-16-9-22(28-5)21(27-4)7-14(16)2/h7-11,25H,6,12-13H2,1-5H3/p+1
InChIKeyNWSKLUIWXPHTEB-UHFFFAOYSA-O
XLogP2.60
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
CID 8516750
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
CID 9234514
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(furan-2-ylmethyl)-methylazanium
CID 9332772
4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961
ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349393
[2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8767492
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium
CID 9256508
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium
CID 9234050
7-hydroxy-6-methoxy-4-propylchromen-2-one
CID 125486697
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681334
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
CID 8528731

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium (CID 8551911) is (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium is CCc1cc2c(C[NH+](C)Cc3cc(OC)c(OC)cc3C)cc(=O)oc2cc1O.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium?
The InChIKey is NWSKLUIWXPHTEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27NO5/c1-6-15-8-18-17(10-23(26)29-20(18)11-19(15)25)13-24(3)12-16-9-22(28-5)21(27-4)7-14(16)2/h7-11,25H,6,12-13H2,1-5H3/p+1.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium?
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium has a molecular weight of 398.48 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium is sourced from PubChem (CID 8551911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).