Home > Compound List > Compound details
128549-96-2 molecular structure
click picture or here to close

N-[3-(17-amino-1-hydroxy-1,5,9,14-tetraazaheptadecan-1-yl)propyl]-2-(1H-indol-3-yl)acetamide

ChemBase ID: 125649
Molecular Formular: C26H47N7O2
Molecular Mass: 489.69708
Monoisotopic Mass: 489.37912378
SMILES and InChIs

SMILES:
O=C(NCCCN(O)CCCNCCCNCCCCNCCCN)Cc1c2ccccc2[nH]c1
Canonical SMILES:
NCCCNCCCCNCCCNCCCN(CCCNC(=O)Cc1c[nH]c2c1cccc2)O
InChI:
InChI=1S/C26H47N7O2/c27-11-5-14-28-12-3-4-13-29-15-6-16-30-17-7-19-33(35)20-8-18-31-26(34)21-23-22-32-25-10-2-1-9-24(23)25/h1-2,9-10,22,28-30,32,35H,3-8,11-21,27H2,(H,31,34)
InChIKey:
LIURIBSBVUMOJS-UHFFFAOYSA-N

Cite this record

CBID:125649 http://www.chembase.cn/molecule-125649.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(17-amino-1-hydroxy-1,5,9,14-tetraazaheptadecan-1-yl)propyl]-2-(1H-indol-3-yl)acetamide
IUPAC Traditional name
N-[3-(17-amino-1-hydroxy-1,5,9,14-tetraazaheptadecan-1-yl)propyl]-2-(1H-indol-3-yl)acetamide
Synonyms
Agatoxin 489
AG 489
CAS Number
128549-96-2
PubChem SID
162219999
PubChem CID
131007
Chemspider ID
115840
Wikipedia Title
AG_489

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.336646  H Acceptors
H Donor LogD (pH = 5.5) -12.655771 
LogD (pH = 7.4) -8.944669  Log P -0.6927943 
Molar Refractivity 144.7546 cm3 Polarizability 58.170383 Å3
Polar Surface Area 130.47 Å2 Rotatable Bonds 22 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle