(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium

C17H24N2O3+2 — CID 8749929

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium
SMILESCOc1ccc2c(C[NH2+]CC[NH+]3CCCC3)cc(=O)oc2c1
InChIInChI=1S/C17H22N2O3/c1-21-14-4-5-15-13(10-17(20)22-16(15)11-14)12-18-6-9-19-7-2-3-8-19/h4-5,10-11,18H,2-3,6-9,12H2,1H3/p+2
InChIKeyFNBPIJCMLQAIRS-UHFFFAOYSA-P
MW304.39 g/mol
LogP-0.46
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium

(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium (PubChem CID 8749929) has the molecular formula C17H24N2O3+2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium
PubChem CID8749929
Molecular FormulaC17H24N2O3+2
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium
SMILESCOc1ccc2c(C[NH2+]CC[NH+]3CCCC3)cc(=O)oc2c1
InChIInChI=1S/C17H22N2O3/c1-21-14-4-5-15-13(10-17(20)22-16(15)11-14)12-18-6-9-19-7-2-3-8-19/h4-5,10-11,18H,2-3,6-9,12H2,1H3/p+2
InChIKeyFNBPIJCMLQAIRS-UHFFFAOYSA-P
XLogP-0.46
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9436663
(7-methoxy-2-oxochromen-4-yl)methyl-(2-methyl-2-morpholin-4-ium-4-ylpropyl)azanium
CID 9262870
7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 8903233
(7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium
CID 9256874
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium
CID 9256303
4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 8904752
[(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-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-pyrrolidin-1-ium-1-ylethyl)azanium?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium (CID 8749929) is (7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium is COc1ccc2c(C[NH2+]CC[NH+]3CCCC3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium?
The InChIKey is FNBPIJCMLQAIRS-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H22N2O3/c1-21-14-4-5-15-13(10-17(20)22-16(15)11-14)12-18-6-9-19-7-2-3-8-19/h4-5,10-11,18H,2-3,6-9,12H2,1H3/p+2.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium?
(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium has a molecular weight of 304.39 g/mol, XLogP of -0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium is sourced from PubChem (CID 8749929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).