N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate

C30H36N2O5S — CID 87463017

IUPACN-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate
SMILESCC(=O)OC1C[N+]2(CC(=O)c3cccs3)CCC1CC2.Cc1ccc(CNc2ccccc2)cc1.O=C[O-]
InChIInChI=1S/C15H20NO3S.C14H15N.CH2O2/c1-11(17)19-14-10-16(6-4-12(14)5-7-16)9-13(18)15-3-2-8-20-15;1-12-7-9-13(10-8-12)11-15-14-5-3-2-4-6-14;2-1-3/h2-3,8,12,14H,4-7,9-10H2,1H3;2-10,15H,11H2,1H3;1H,(H,2,3)/q+1;;/p-1
InChIKeyNKBQMUSKDICUHT-UHFFFAOYSA-M
MW536.69 g/mol
LogP4.08
Rot. Bonds7

About N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate

N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate (PubChem CID 87463017) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate
PubChem CID87463017
Molecular FormulaC30H36N2O5S
Molecular Weight536.69 g/mol
Exact Mass536.23
IUPAC NameN-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate
SMILESCC(=O)OC1C[N+]2(CC(=O)c3cccs3)CCC1CC2.Cc1ccc(CNc2ccccc2)cc1.O=C[O-]
InChIInChI=1S/C15H20NO3S.C14H15N.CH2O2/c1-11(17)19-14-10-16(6-4-12(14)5-7-16)9-13(18)15-3-2-8-20-15;1-12-7-9-13(10-8-12)11-15-14-5-3-2-4-6-14;2-1-3/h2-3,8,12,14H,4-7,9-10H2,1H3;2-10,15H,11H2,1H3;1H,(H,2,3)/q+1;;/p-1
InChIKeyNKBQMUSKDICUHT-UHFFFAOYSA-M
XLogP4.08
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride
CID 87462667
[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride
CID 46841671
benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride
CID 44816486
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide
CID 87463403
9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
CID 75076046
[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate
CID 91286965
[(3R)-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87423677
4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate
CID 118020827
[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate
CID 75217995
4-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide
CID 87463870
[(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87573511
3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide
CID 87461586

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate?
The IUPAC name of N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate (CID 87463017) is N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate.
What is the SMILES notation for N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate?
The canonical SMILES for N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate is CC(=O)OC1C[N+]2(CC(=O)c3cccs3)CCC1CC2.Cc1ccc(CNc2ccccc2)cc1.O=C[O-].
What is the InChIKey of N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate?
The InChIKey is NKBQMUSKDICUHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20NO3S.C14H15N.CH2O2/c1-11(17)19-14-10-16(6-4-12(14)5-7-16)9-13(18)15-3-2-8-20-15;1-12-7-9-13(10-8-12)11-15-14-5-3-2-4-6-14;2-1-3/h2-3,8,12,14H,4-7,9-10H2,1H3;2-10,15H,11H2,1H3;1H,(H,2,3)/q+1;;/p-1.
What are the key properties of N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate?
N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate has a molecular weight of 536.69 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate is sourced from PubChem (CID 87463017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).