Home > Compound List > Compound details
5949-16-6 molecular structure
click picture or here to close

bis((S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol); sulfuric acid

ChemBase ID: 130720
Molecular Formular: C38H46N4O6S
Molecular Mass: 686.86004
Monoisotopic Mass: 686.31380621
SMILES and InChIs

SMILES:
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O.C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O.C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O
InChI:
InChI=1S/2C19H22N2O.H2O4S/c2*1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-5(2,3)4/h2*2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4)/t2*13-,14-,18+,19-;/m00./s1
InChIKey:
WBBHOISPYYYBTC-SJFRDBBCSA-N

Cite this record

CBID:130720 http://www.chembase.cn/molecule-130720.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis((S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol); sulfuric acid
IUPAC Traditional name
bis((+)-cinconine); sulfuric acid
Synonyms
Cinchonine hemisulfate salt
弱金鸡纳碱 半硫酸盐
辛可宁 半硫酸盐
CAS Number
5949-16-6
EC Number
227-708-4
MDL Number
MFCD00035639
PubChem SID
24892908
162224998
PubChem CID
11948449

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C6882 external link Add to cart Please log in.
Data Source Data ID
PubChem 11948449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.8773155  H Acceptors
H Donor LogD (pH = 5.5) -0.60487753 
LogD (pH = 7.4) 0.92435837  Log P 2.6711352 
Molar Refractivity 88.2304 cm3 Polarizability 35.8717 Å3
Polar Surface Area 36.36 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
RTECS
GD3800000 expand Show data source
German water hazard class
3 expand Show data source

DETAILS

DETAILS

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