(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium

C18H25N2O3+ — CID 9302633

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
SMILESCCCNC(=O)C[NH+](C)Cc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C18H24N2O3/c1-5-8-19-16(21)11-20(4)10-14-9-17(22)23-18-13(3)12(2)6-7-15(14)18/h6-7,9H,5,8,10-11H2,1-4H3,(H,19,21)/p+1
InChIKeyXQALRAJKKDXDGO-UHFFFAOYSA-O
MW317.41 g/mol
LogP0.95
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium

(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium (PubChem CID 9302633) has the molecular formula C18H25N2O3+ and a molecular weight of 317.41 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
PubChem CID9302633
Molecular FormulaC18H25N2O3+
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
SMILESCCCNC(=O)C[NH+](C)Cc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C18H24N2O3/c1-5-8-19-16(21)11-20(4)10-14-9-17(22)23-18-13(3)12(2)6-7-15(14)18/h6-7,9H,5,8,10-11H2,1-4H3,(H,19,21)/p+1
InChIKeyXQALRAJKKDXDGO-UHFFFAOYSA-O
XLogP0.95
TPSA63.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 8692628
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
CID 9038230
(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium
CID 8516925
(2,4-dimethoxyphenyl)methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 2689355
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
methyl-[(2-methylphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8791084
2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide
CID 71550063
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 51261102
(7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium
CID 8841537
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9264789
N-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]oxolane-2-carboxamide
CID 110275082

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium (CID 9302633) is (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium is CCCNC(=O)C[NH+](C)Cc1cc(=O)oc2c(C)c(C)ccc12.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
The InChIKey is XQALRAJKKDXDGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N2O3/c1-5-8-19-16(21)11-20(4)10-14-9-17(22)23-18-13(3)12(2)6-7-15(14)18/h6-7,9H,5,8,10-11H2,1-4H3,(H,19,21)/p+1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium has a molecular weight of 317.41 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium is sourced from PubChem (CID 9302633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).