triethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium

C24H32NO3+ — CID 23113483

IUPACtriethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium
SMILESCCC(C[N+](CC)(CC)CC)OC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C24H32NO3/c1-5-18(17-25(6-2,7-3)8-4)27-24(26)23-19-13-9-11-15-21(19)28-22-16-12-10-14-20(22)23/h9-16,18,23H,5-8,17H2,1-4H3/q+1
InChIKeyWYWURBMVIIMYTB-UHFFFAOYSA-N
MW382.52 g/mol
LogP5.12
Rot. Bonds8

About triethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium

triethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium (PubChem CID 23113483) has the molecular formula C24H32NO3+ and a molecular weight of 382.52 g/mol. Its IUPAC name is triethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium.

Molecular Properties

Compound Nametriethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium
PubChem CID23113483
Molecular FormulaC24H32NO3+
Molecular Weight382.52 g/mol
Exact Mass382.24
IUPAC Nametriethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium
SMILESCCC(C[N+](CC)(CC)CC)OC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C24H32NO3/c1-5-18(17-25(6-2,7-3)8-4)27-24(26)23-19-13-9-11-15-21(19)28-22-16-12-10-14-20(22)23/h9-16,18,23H,5-8,17H2,1-4H3/q+1
InChIKeyWYWURBMVIIMYTB-UHFFFAOYSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium
CID 91388345
tris(trimethyl-[2-(9H-xanthene-9-carbonyloxy)propyl]azanium);phosphate
CID 23113500
1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide
CID 87792609
[2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate
CID 5023194
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 8014002
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9H-xanthene-9-carboxylate
CID 135582879
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 7716805
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 4799567
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride
CID 169438672
2-methyl-1-(9H-xanthen-9-yl)propan-1-one
CID 79299133
N-ethyl-N-methyl-9H-xanthene-9-carboxamide
CID 134005625

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium?
The IUPAC name of triethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium (CID 23113483) is triethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium.
What is the SMILES notation for triethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium?
The canonical SMILES for triethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium is CCC(C[N+](CC)(CC)CC)OC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of triethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium?
The InChIKey is WYWURBMVIIMYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32NO3/c1-5-18(17-25(6-2,7-3)8-4)27-24(26)23-19-13-9-11-15-21(19)28-22-16-12-10-14-20(22)23/h9-16,18,23H,5-8,17H2,1-4H3/q+1.
What are the key properties of triethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium?
triethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium has a molecular weight of 382.52 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium is sourced from PubChem (CID 23113483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).