tetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate

C39H39NO2 — CID 139892813

IUPACtetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESO=C([O-])C1CCc2ccccc2C1.c1ccc(C[N+](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C28H28N.C11H12O2/c1-5-13-25(14-6-1)21-29(22-26-15-7-2-8-16-26,23-27-17-9-3-10-18-27)24-28-19-11-4-12-20-28;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-20H,21-24H2;1-4,10H,5-7H2,(H,12,13)/q+1;/p-1
InChIKeyTWHTYBLWJLOAHO-UHFFFAOYSA-M
MW553.75 g/mol
LogP7.15
Rot. Bonds9

About tetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate

tetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 139892813) has the molecular formula C39H39NO2 and a molecular weight of 553.75 g/mol. Its IUPAC name is tetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nametetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID139892813
Molecular FormulaC39H39NO2
Molecular Weight553.75 g/mol
Exact Mass553.30
IUPAC Nametetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESO=C([O-])C1CCc2ccccc2C1.c1ccc(C[N+](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C28H28N.C11H12O2/c1-5-13-25(14-6-1)21-29(22-26-15-7-2-8-16-26,23-27-17-9-3-10-18-27)24-28-19-11-4-12-20-28;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-20H,21-24H2;1-4,10H,5-7H2,(H,12,13)/q+1;/p-1
InChIKeyTWHTYBLWJLOAHO-UHFFFAOYSA-M
XLogP7.15
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydrochloride
CID 67808987
(2R)-3-phenyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)propanoic acid
CID 14557388
cyclopentyl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 65409165
2-(3-bromophenyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanone
CID 65408782
N-[(2-hydroxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107126936
2-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid
CID 129362346
ethane;N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 143214414
methyl (2S)-3-phenyl-2-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]propanoate
CID 143932319
N-(2-bromoethyl)-N-cyclobutyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127798
N-(4-hydroxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107126922
(4-ethylcyclohexyl)-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 65408200
4-methyl-3-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)pentanoic acid
CID 107126365

Frequently Asked Questions

What is the IUPAC name of tetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of tetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 139892813) is tetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for tetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for tetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate is O=C([O-])C1CCc2ccccc2C1.c1ccc(C[N+](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of tetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is TWHTYBLWJLOAHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28N.C11H12O2/c1-5-13-25(14-6-1)21-29(22-26-15-7-2-8-16-26,23-27-17-9-3-10-18-27)24-28-19-11-4-12-20-28;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-20H,21-24H2;1-4,10H,5-7H2,(H,12,13)/q+1;/p-1.
What are the key properties of tetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate?
tetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 553.75 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabenzylazanium;1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 139892813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).