4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate

C19H23NO5 — CID 44663705

IUPAC4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate
SMILESCCc1cc2c(C[NH+]3CCC4(CC3)OCCO4)cc(=O)oc2cc1[O-]
InChIInChI=1S/C19H23NO5/c1-2-13-9-15-14(10-18(22)25-17(15)11-16(13)21)12-20-5-3-19(4-6-20)23-7-8-24-19/h9-11,21H,2-8,12H2,1H3
InChIKeyBMZBHVIEZAWIQX-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.35
Rot. Bonds3

About 4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate

4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate (PubChem CID 44663705) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate.

Molecular Properties

Compound Name4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate
PubChem CID44663705
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate
SMILESCCc1cc2c(C[NH+]3CCC4(CC3)OCCO4)cc(=O)oc2cc1[O-]
InChIInChI=1S/C19H23NO5/c1-2-13-9-15-14(10-18(22)25-17(15)11-16(13)21)12-20-5-3-19(4-6-20)23-7-8-24-19/h9-11,21H,2-8,12H2,1H3
InChIKeyBMZBHVIEZAWIQX-UHFFFAOYSA-N
XLogP0.35
TPSA76.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate?
The IUPAC name of 4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate (CID 44663705) is 4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate.
What is the SMILES notation for 4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate?
The canonical SMILES for 4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate is CCc1cc2c(C[NH+]3CCC4(CC3)OCCO4)cc(=O)oc2cc1[O-].
What is the InChIKey of 4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate?
The InChIKey is BMZBHVIEZAWIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-2-13-9-15-14(10-18(22)25-17(15)11-16(13)21)12-20-5-3-19(4-6-20)23-7-8-24-19/h9-11,21H,2-8,12H2,1H3.
What are the key properties of 4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate?
4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate has a molecular weight of 345.40 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-6-ethyl-2-oxochromen-7-olate is sourced from PubChem (CID 44663705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).