7-(diethylamino)-4-methylchromen-2-one sulfate

C14H17NO6S-2 — CID 23622381

IUPAC7-(diethylamino)-4-methylchromen-2-one sulfate
SMILESCCN(CC)c1ccc2c(C)cc(=O)oc2c1.O=S(=O)([O-])[O-]
InChIInChI=1S/C14H17NO2.H2O4S/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11;1-5(2,3)4/h6-9H,4-5H2,1-3H3;(H2,1,2,3,4)/p-2
InChIKeyGDWRXKBWBVIFLI-UHFFFAOYSA-L
MW327.36 g/mol
LogP1.61
Rot. Bonds3

About 7-(diethylamino)-4-methylchromen-2-one sulfate

7-(diethylamino)-4-methylchromen-2-one sulfate (PubChem CID 23622381) has the molecular formula C14H17NO6S-2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 7-(diethylamino)-4-methylchromen-2-one sulfate.

Molecular Properties

Compound Name7-(diethylamino)-4-methylchromen-2-one sulfate
PubChem CID23622381
Molecular FormulaC14H17NO6S-2
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name7-(diethylamino)-4-methylchromen-2-one sulfate
SMILESCCN(CC)c1ccc2c(C)cc(=O)oc2c1.O=S(=O)([O-])[O-]
InChIInChI=1S/C14H17NO2.H2O4S/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11;1-5(2,3)4/h6-9H,4-5H2,1-3H3;(H2,1,2,3,4)/p-2
InChIKeyGDWRXKBWBVIFLI-UHFFFAOYSA-L
XLogP1.61
TPSA113.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium;7-(diethylamino)-4-methylchromen-2-one;hydride;sulfuric acid
CID 174050797
7-(diethylamino)-5-methylchromen-2-one
CID 164804520
7-[ethyl(methyl)amino]-4-methylchromen-2-one
CID 142927379
7-(dibutylamino)-4-methylchromen-2-one
CID 57354868
4-azido-7-(diethylamino)chromen-2-one
CID 91426340
7-[(2-bromo-5-methoxyphenyl)methyl-ethylamino]-4-methylchromen-2-one
CID 134836131
7-(diethylamino)-4-(5-hydroxy-1,3-dioxan-2-yl)chromen-2-one
CID 154718163
6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
CID 142217669
7-(diethylamino)-4,6-dimethylchromen-2-one
CID 11736705
7-ethyl-4-methylchromen-2-one
CID 5160585
7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one
CID 72546247
3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
CID 10085865

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-4-methylchromen-2-one sulfate?
The IUPAC name of 7-(diethylamino)-4-methylchromen-2-one sulfate (CID 23622381) is 7-(diethylamino)-4-methylchromen-2-one sulfate.
What is the SMILES notation for 7-(diethylamino)-4-methylchromen-2-one sulfate?
The canonical SMILES for 7-(diethylamino)-4-methylchromen-2-one sulfate is CCN(CC)c1ccc2c(C)cc(=O)oc2c1.O=S(=O)([O-])[O-].
What is the InChIKey of 7-(diethylamino)-4-methylchromen-2-one sulfate?
The InChIKey is GDWRXKBWBVIFLI-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H17NO2.H2O4S/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11;1-5(2,3)4/h6-9H,4-5H2,1-3H3;(H2,1,2,3,4)/p-2.
What are the key properties of 7-(diethylamino)-4-methylchromen-2-one sulfate?
7-(diethylamino)-4-methylchromen-2-one sulfate has a molecular weight of 327.36 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-4-methylchromen-2-one sulfate is sourced from PubChem (CID 23622381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).