(7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium

C19H28N2O4+2 — CID 9262870

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium
SMILESCOc1ccc2c(C[NH2+]CC(C)(C)[NH+]3CCOCC3)cc(=O)oc2c1
InChIInChI=1S/C19H26N2O4/c1-19(2,21-6-8-24-9-7-21)13-20-12-14-10-18(22)25-17-11-15(23-3)4-5-16(14)17/h4-5,10-11,20H,6-9,12-13H2,1-3H3/p+2
InChIKeyHODIXAKZLSAFON-UHFFFAOYSA-P
MW348.44 g/mol
LogP-0.44
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium

(7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium (PubChem CID 9262870) has the molecular formula C19H28N2O4+2 and a molecular weight of 348.44 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium
PubChem CID9262870
Molecular FormulaC19H28N2O4+2
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium
SMILESCOc1ccc2c(C[NH2+]CC(C)(C)[NH+]3CCOCC3)cc(=O)oc2c1
InChIInChI=1S/C19H26N2O4/c1-19(2,21-6-8-24-9-7-21)13-20-12-14-10-18(22)25-17-11-15(23-3)4-5-16(14)17/h4-5,10-11,20H,6-9,12-13H2,1-3H3/p+2
InChIKeyHODIXAKZLSAFON-UHFFFAOYSA-P
XLogP-0.44
TPSA69.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium
CID 8749929
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9436663
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 8904752
7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 8903233
[(1R)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9262996
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912
(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium
CID 9256303
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 2714020

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium (CID 9262870) is (7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium is COc1ccc2c(C[NH2+]CC(C)(C)[NH+]3CCOCC3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium?
The InChIKey is HODIXAKZLSAFON-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,21-6-8-24-9-7-21)13-20-12-14-10-18(22)25-17-11-15(23-3)4-5-16(14)17/h4-5,10-11,20H,6-9,12-13H2,1-3H3/p+2.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium?
(7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium has a molecular weight of 348.44 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium is sourced from PubChem (CID 9262870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).