methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate

C21H22NO5+ — CID 59524750

IUPACmethyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate
SMILESCOC(=O)CCCCC[n+]1ccc(-c2cc3ccc(O)cc3oc2=O)cc1
InChIInChI=1S/C21H21NO5/c1-26-20(24)5-3-2-4-10-22-11-8-15(9-12-22)18-13-16-6-7-17(23)14-19(16)27-21(18)25/h6-9,11-14H,2-5,10H2,1H3/p+1
InChIKeyBAARPHMBEQIYHX-UHFFFAOYSA-O
MW368.41 g/mol
LogP3.19
Rot. Bonds7

About methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate

methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate (PubChem CID 59524750) has the molecular formula C21H22NO5+ and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate
PubChem CID59524750
Molecular FormulaC21H22NO5+
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Namemethyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate
SMILESCOC(=O)CCCCC[n+]1ccc(-c2cc3ccc(O)cc3oc2=O)cc1
InChIInChI=1S/C21H21NO5/c1-26-20(24)5-3-2-4-10-22-11-8-15(9-12-22)18-13-16-6-7-17(23)14-19(16)27-21(18)25/h6-9,11-14H,2-5,10H2,1H3/p+1
InChIKeyBAARPHMBEQIYHX-UHFFFAOYSA-O
XLogP3.19
TPSA80.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate?
The IUPAC name of methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate (CID 59524750) is methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate.
What is the SMILES notation for methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate?
The canonical SMILES for methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate is COC(=O)CCCCC[n+]1ccc(-c2cc3ccc(O)cc3oc2=O)cc1.
What is the InChIKey of methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate?
The InChIKey is BAARPHMBEQIYHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21NO5/c1-26-20(24)5-3-2-4-10-22-11-8-15(9-12-22)18-13-16-6-7-17(23)14-19(16)27-21(18)25/h6-9,11-14H,2-5,10H2,1H3/p+1.
What are the key properties of methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate?
methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate has a molecular weight of 368.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate is sourced from PubChem (CID 59524750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).