4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten

C55H80N5O3W- — CID 159616090

IUPAC4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten
SMILESCC.CC.CC.CC.CC.CC.Cc1ccc(N)cc1.Cc1ccc(NC(=O)c2ccc(C)cc2)cc1.Cc1ccc([C-]=O)cc1.Nc1ccc(NC(=O)c2ccc(N)cc2)cc1.[W]
InChIInChI=1S/C15H15NO.C13H13N3O.C8H7O.C7H9N.6C2H6.W/c1-11-3-7-13(8-4-11)15(17)16-14-9-5-12(2)6-10-14;14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12;1-7-2-4-8(6-9)5-3-7;1-6-2-4-7(8)5-3-6;6*1-2;/h3-10H,1-2H3,(H,16,17);1-8H,14-15H2,(H,16,17);2-5H,1H3;2-5H,8H2,1H3;6*1-2H3;/q;;-1;;;;;;;;
InChIKeyASQQPTCADMCMEX-UHFFFAOYSA-N
MW1043.12 g/mol
LogP14.84
Rot. Bonds5

About 4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten

4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten (PubChem CID 159616090) has the molecular formula C55H80N5O3W- and a molecular weight of 1043.12 g/mol. Its IUPAC name is 4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten.

Molecular Properties

Compound Name4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten
PubChem CID159616090
Molecular FormulaC55H80N5O3W-
Molecular Weight1043.12 g/mol
Exact Mass1042.58
IUPAC Name4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten
SMILESCC.CC.CC.CC.CC.CC.Cc1ccc(N)cc1.Cc1ccc(NC(=O)c2ccc(C)cc2)cc1.Cc1ccc([C-]=O)cc1.Nc1ccc(NC(=O)c2ccc(N)cc2)cc1.[W]
InChIInChI=1S/C15H15NO.C13H13N3O.C8H7O.C7H9N.6C2H6.W/c1-11-3-7-13(8-4-11)15(17)16-14-9-5-12(2)6-10-14;14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12;1-7-2-4-8(6-9)5-3-7;1-6-2-4-7(8)5-3-6;6*1-2;/h3-10H,1-2H3,(H,16,17);1-8H,14-15H2,(H,16,17);2-5H,1H3;2-5H,8H2,1H3;6*1-2H3;/q;;-1;;;;;;;;
InChIKeyASQQPTCADMCMEX-UHFFFAOYSA-N
XLogP14.84
TPSA153.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.12
LogP ≤ 514.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten?
The IUPAC name of 4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten (CID 159616090) is 4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten.
What is the SMILES notation for 4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten?
The canonical SMILES for 4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten is CC.CC.CC.CC.CC.CC.Cc1ccc(N)cc1.Cc1ccc(NC(=O)c2ccc(C)cc2)cc1.Cc1ccc([C-]=O)cc1.Nc1ccc(NC(=O)c2ccc(N)cc2)cc1.[W].
What is the InChIKey of 4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten?
The InChIKey is ASQQPTCADMCMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO.C13H13N3O.C8H7O.C7H9N.6C2H6.W/c1-11-3-7-13(8-4-11)15(17)16-14-9-5-12(2)6-10-14;14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12;1-7-2-4-8(6-9)5-3-7;1-6-2-4-7(8)5-3-6;6*1-2;/h3-10H,1-2H3,(H,16,17);1-8H,14-15H2,(H,16,17);2-5H,1H3;2-5H,8H2,1H3;6*1-2H3;/q;;-1;;;;;;;;.
What are the key properties of 4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten?
4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten has a molecular weight of 1043.12 g/mol, XLogP of 14.84, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-aminophenyl)benzamide;ethane;4-methylaniline;4-methyl-N-(4-methylphenyl)benzamide;(4-methylphenyl)methanone;tungsten is sourced from PubChem (CID 159616090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).