2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid

C28H23F17N4O3 — CID 86607052

IUPAC2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)NCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)cc2)cc1
InChIInChI=1S/C28H23F17N4O3/c1-49(2)18-9-7-17(8-10-18)48-47-16-5-3-14(4-6-16)19(50)46-13-15(20(51)52)11-12-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h3-10,15H,11-13H2,1-2H3,(H,46,50)(H,51,52)/b48-47+
InChIKeyLJQWQIAGDIRWIX-QJGAVIKSSA-N
MW786.48 g/mol
LogP9.39
Rot. Bonds16

About 2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid

2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid (PubChem CID 86607052) has the molecular formula C28H23F17N4O3 and a molecular weight of 786.48 g/mol. Its IUPAC name is 2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid.

Molecular Properties

Compound Name2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid
PubChem CID86607052
Molecular FormulaC28H23F17N4O3
Molecular Weight786.48 g/mol
Exact Mass786.15
IUPAC Name2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)NCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)cc2)cc1
InChIInChI=1S/C28H23F17N4O3/c1-49(2)18-9-7-17(8-10-18)48-47-16-5-3-14(4-6-16)19(50)46-13-15(20(51)52)11-12-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h3-10,15H,11-13H2,1-2H3,(H,46,50)(H,51,52)/b48-47+
InChIKeyLJQWQIAGDIRWIX-QJGAVIKSSA-N
XLogP9.39
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.48
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid with MolForge

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Related Compounds

2-[[[4-(dimethylamino)benzoyl]amino]methyl]butanoic acid
CID 65217567
2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetic acid
CID 39846636
(2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid
CID 107833075
N-(3-aminopropyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 155404148
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide
CID 43956057
4-[[4-(dimethylamino)benzoyl]amino]-3-methylbutanoic acid
CID 81064641
sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
2-[[[3-(dimethylamino)benzoyl]amino]methyl]butanoic acid
CID 65217823
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-oxopentan-3-yl)benzamide
CID 139481264
5-[[4-(dimethylamino)benzoyl]amino]-2-methylpentanoic acid
CID 104682533
1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
CID 162348335
2-[[[4-[(dimethylamino)methyl]benzoyl]amino]methyl]butanoic acid
CID 65219407

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid?
The IUPAC name of 2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid (CID 86607052) is 2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid.
What is the SMILES notation for 2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid?
The canonical SMILES for 2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid is CN(C)c1ccc(/N=N/c2ccc(C(=O)NCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid?
The InChIKey is LJQWQIAGDIRWIX-QJGAVIKSSA-N. The full InChI is InChI=1S/C28H23F17N4O3/c1-49(2)18-9-7-17(8-10-18)48-47-16-5-3-14(4-6-16)19(50)46-13-15(20(51)52)11-12-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h3-10,15H,11-13H2,1-2H3,(H,46,50)(H,51,52)/b48-47+.
What are the key properties of 2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid?
2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid has a molecular weight of 786.48 g/mol, XLogP of 9.39, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoic acid is sourced from PubChem (CID 86607052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).