2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium

C15H20NO4+ — CID 144702558

IUPAC2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)OC1=Cc2ccccc2OC1
InChIInChI=1S/C15H20NO4/c1-16(2,3)8-9-18-15(17)20-13-10-12-6-4-5-7-14(12)19-11-13/h4-7,10H,8-9,11H2,1-3H3/q+1
InChIKeyYIDHEUMBBAURKE-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.28
Rot. Bonds4

About 2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium

2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium (PubChem CID 144702558) has the molecular formula C15H20NO4+ and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium
PubChem CID144702558
Molecular FormulaC15H20NO4+
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)OC1=Cc2ccccc2OC1
InChIInChI=1S/C15H20NO4/c1-16(2,3)8-9-18-15(17)20-13-10-12-6-4-5-7-14(12)19-11-13/h4-7,10H,8-9,11H2,1-3H3/q+1
InChIKeyYIDHEUMBBAURKE-UHFFFAOYSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2H-chromen-3-yl 2-(diethylamino)ethyl carbonate
CID 144702560
2H-chromen-3-yl 3,4,5-trihydroxybenzoate
CID 154466427
2-(4-methoxyphenoxy)ethyl 2H-chromene-3-carboxylate
CID 8744287
2-(4-sulfamoylphenoxy)ethyl 2H-chromene-3-carboxylate
CID 8821537
[(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745641
trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide
CID 24836782
[2-(methylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742887
N-(2-ethoxyphenyl)-2H-chromene-3-carboxamide
CID 7464979
1,3-thiazol-2-ylmethyl 2H-chromene-3-carboxylate
CID 51093336
2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium
CID 21299458
N-methyl-2H-chromene-3-carboxamide
CID 13029267
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8746503

Frequently Asked Questions

What is the IUPAC name of 2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium?
The IUPAC name of 2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium (CID 144702558) is 2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium.
What is the SMILES notation for 2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium?
The canonical SMILES for 2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)OC1=Cc2ccccc2OC1.
What is the InChIKey of 2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium?
The InChIKey is YIDHEUMBBAURKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NO4/c1-16(2,3)8-9-18-15(17)20-13-10-12-6-4-5-7-14(12)19-11-13/h4-7,10H,8-9,11H2,1-3H3/q+1.
What are the key properties of 2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium?
2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium has a molecular weight of 278.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-chromen-3-yloxycarbonyloxy)ethyl-trimethylazanium is sourced from PubChem (CID 144702558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).