(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium

C24H30NO5+ — CID 9234514

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
SMILESCCc1cc2c(C)cc(=O)oc2c(C[NH+](C)Cc2cc(OC)c(OC)cc2C)c1O
InChIInChI=1S/C24H29NO5/c1-7-16-10-18-15(3)9-22(26)30-24(18)19(23(16)27)13-25(4)12-17-11-21(29-6)20(28-5)8-14(17)2/h8-11,27H,7,12-13H2,1-6H3/p+1
InChIKeyRXCXAMRZGVFVRU-UHFFFAOYSA-O
MW412.51 g/mol
LogP2.91
Rot. Bonds7

About (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium

(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium (PubChem CID 9234514) has the molecular formula C24H30NO5+ and a molecular weight of 412.51 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
PubChem CID9234514
Molecular FormulaC24H30NO5+
Molecular Weight412.51 g/mol
Exact Mass412.21
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
SMILESCCc1cc2c(C)cc(=O)oc2c(C[NH+](C)Cc2cc(OC)c(OC)cc2C)c1O
InChIInChI=1S/C24H29NO5/c1-7-16-10-18-15(3)9-22(26)30-24(18)19(23(16)27)13-25(4)12-17-11-21(29-6)20(28-5)8-14(17)2/h8-11,27H,7,12-13H2,1-6H3/p+1
InChIKeyRXCXAMRZGVFVRU-UHFFFAOYSA-O
XLogP2.91
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8551911
[2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
CID 9317281
8-amino-6-ethyl-7-hydroxy-4-methylchromen-2-one
CID 71342682
[(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium
CID 9281496
6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
CID 102598102
methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 11938202
6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
CID 18531146
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-methylazanium
CID 9234050
8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid
CID 18593591
(2,4-dimethoxyphenyl)methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 2689355
6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 9280566
8-[[cyclohexyl(ethyl)amino]methyl]-7-hydroxy-4-methyl-6-propylchromen-2-one;hydrochloride
CID 24835317

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium (CID 9234514) is (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium is CCc1cc2c(C)cc(=O)oc2c(C[NH+](C)Cc2cc(OC)c(OC)cc2C)c1O.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium?
The InChIKey is RXCXAMRZGVFVRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29NO5/c1-7-16-10-18-15(3)9-22(26)30-24(18)19(23(16)27)13-25(4)12-17-11-21(29-6)20(28-5)8-14(17)2/h8-11,27H,7,12-13H2,1-6H3/p+1.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium?
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium has a molecular weight of 412.51 g/mol, XLogP of 2.91, 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-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium is sourced from PubChem (CID 9234514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).