trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium

C18H26NO3+ — CID 7453067

IUPACtrimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium
SMILESCc1c(C(=O)O[C@H](C)[C@H](C)C[N+](C)(C)C)oc2ccccc12
InChIInChI=1S/C18H26NO3/c1-12(11-19(4,5)6)14(3)21-18(20)17-13(2)15-9-7-8-10-16(15)22-17/h7-10,12,14H,11H2,1-6H3/q+1/t12-,14-/m1/s1
InChIKeyVTBOGIBYHAFOLN-TZMCWYRMSA-N
MW304.41 g/mol
LogP3.63
Rot. Bonds5

About trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium

trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium (PubChem CID 7453067) has the molecular formula C18H26NO3+ and a molecular weight of 304.41 g/mol. Its IUPAC name is trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium
PubChem CID7453067
Molecular FormulaC18H26NO3+
Molecular Weight304.41 g/mol
Exact Mass304.19
IUPAC Nametrimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium
SMILESCc1c(C(=O)O[C@H](C)[C@H](C)C[N+](C)(C)C)oc2ccccc12
InChIInChI=1S/C18H26NO3/c1-12(11-19(4,5)6)14(3)21-18(20)17-13(2)15-9-7-8-10-16(15)22-17/h7-10,12,14H,11H2,1-6H3/q+1/t12-,14-/m1/s1
InChIKeyVTBOGIBYHAFOLN-TZMCWYRMSA-N
XLogP3.63
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium with MolForge

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Related Compounds

[(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7033462
[4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 3095519
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
(1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate
CID 16577444
(2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate
CID 42897228
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239266
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292207
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium
CID 3143037
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624847
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 18074975

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium?
The IUPAC name of trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium (CID 7453067) is trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium.
What is the SMILES notation for trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium?
The canonical SMILES for trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium is Cc1c(C(=O)O[C@H](C)[C@H](C)C[N+](C)(C)C)oc2ccccc12.
What is the InChIKey of trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium?
The InChIKey is VTBOGIBYHAFOLN-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H26NO3/c1-12(11-19(4,5)6)14(3)21-18(20)17-13(2)15-9-7-8-10-16(15)22-17/h7-10,12,14H,11H2,1-6H3/q+1/t12-,14-/m1/s1.
What are the key properties of trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium?
trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium has a molecular weight of 304.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium is sourced from PubChem (CID 7453067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).