[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium

C16H19N2O2+ — CID 166593954

IUPAC[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
SMILESCCN(CC)c1ccc2cc(/C=C/C=[NH2+])c(=O)oc2c1
InChIInChI=1S/C16H18N2O2/c1-3-18(4-2)14-8-7-12-10-13(6-5-9-17)16(19)20-15(12)11-14/h5-11,17H,3-4H2,1-2H3/p+1/b6-5+,17-9?
InChIKeyFVRBVOYJTIUTSF-WCLBPFOISA-O
MW271.34 g/mol
LogP1.48
Rot. Bonds5

About [(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium

[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium (PubChem CID 166593954) has the molecular formula C16H19N2O2+ and a molecular weight of 271.34 g/mol. Its IUPAC name is [(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium.

Molecular Properties

Compound Name[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
PubChem CID166593954
Molecular FormulaC16H19N2O2+
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
SMILESCCN(CC)c1ccc2cc(/C=C/C=[NH2+])c(=O)oc2c1
InChIInChI=1S/C16H18N2O2/c1-3-18(4-2)14-8-7-12-10-13(6-5-9-17)16(19)20-15(12)11-14/h5-11,17H,3-4H2,1-2H3/p+1/b6-5+,17-9?
InChIKeyFVRBVOYJTIUTSF-WCLBPFOISA-O
XLogP1.48
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one
CID 15686902
7-(diethylamino)-3-[(E)-2-quinolin-2-ylethenyl]chromen-2-one
CID 15686898
7-(diethylamino)-3-[(E)-2-(3-methyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one
CID 154160475
3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one
CID 102456950
7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one
CID 140785647
7-(diethylamino)-3-(dimethylamino)chromen-2-one
CID 71412900
7-(diethylamino)-3-[(4-hydroxyphenyl)iminomethyl]chromen-2-one
CID 71551316
7-(diethylamino)-3-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]chromen-2-one
CID 177401762
N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide
CID 74404268

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium?
The IUPAC name of [(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium (CID 166593954) is [(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium.
What is the SMILES notation for [(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium?
The canonical SMILES for [(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium is CCN(CC)c1ccc2cc(/C=C/C=[NH2+])c(=O)oc2c1.
What is the InChIKey of [(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium?
The InChIKey is FVRBVOYJTIUTSF-WCLBPFOISA-O. The full InChI is InChI=1S/C16H18N2O2/c1-3-18(4-2)14-8-7-12-10-13(6-5-9-17)16(19)20-15(12)11-14/h5-11,17H,3-4H2,1-2H3/p+1/b6-5+,17-9?.
What are the key properties of [(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium?
[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium has a molecular weight of 271.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium is sourced from PubChem (CID 166593954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).