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164266166 molecular structure
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(1R,9R,12S,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-8-methyl-15-nonyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-ium bromide

ChemBase ID: 210256
Molecular Formular: C29H45BrN2O2
Molecular Mass: 533.5838
Monoisotopic Mass: 532.26644069
SMILES and InChIs

SMILES:
[N+]12([C@@H]3C4[C@H]([C@]5([C@@H](N(c6c5cccc6)C)C1C[C@@H]4[C@@H]([C@H]2O)CC)C3)O)CCCCCCCCC.[Br-]
Canonical SMILES:
CCCCCCCCC[N+]12[C@H](O)[C@@H](CC)[C@@H]3C4[C@@H]1C[C@@]1([C@H](C2C3)N(C)c2c1cccc2)[C@@H]4O.[Br-]
InChI:
InChI=1S/C29H45N2O2.BrH/c1-4-6-7-8-9-10-13-16-31-23-17-20(19(5-2)28(31)33)25-24(31)18-29(27(25)32)21-14-11-12-15-22(21)30(3)26(23)29;/h11-12,14-15,19-20,23-28,32-33H,4-10,13,16-18H2,1-3H3;1H/q+1;/p-1/t19-,20+,23?,24-,25?,26-,27-,28+,29+,31?;/m0./s1
InChIKey:
SYYDPQXXBIVDIY-VPIFRLIUSA-M

Cite this record

CBID:210256 http://www.chembase.cn/molecule-210256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9R,12S,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-8-methyl-15-nonyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-ium bromide
IUPAC Traditional name
(1R,9R,12S,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-8-methyl-15-nonyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-ium bromide
PubChem SID
164266166
PubChem CID
52994094

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52994094 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.01454  H Acceptors
H Donor LogD (pH = 5.5) 1.2352157 
LogD (pH = 7.4) 1.2354138  Log P 1.2352135 
Molar Refractivity 145.358 cm3 Polarizability 52.80841 Å3
Polar Surface Area 43.7 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
Br- expand Show data source
Description
Isomers expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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