CID 29080843
PubChem CID
29080843
Structure
Molecular Formula
Status
Non-live
Molecular Weight
346.3 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
(3R)-1-benzyl-N-(4-bromo-2-methylphenyl)pyrrolidin-1-ium-3-amine
InChI=1S/C18H21BrN2/c1-14-11-16(19)7-8-18(14)20-17-9-10-21(13-17)12-15-5-3-2-4-6-15/h2-8,11,17,20H,9-10,12-13H2,1H3/p+1/t17-/m1/s1
LTGBLCNDAMIVII-QGZVFWFLSA-O
CC1=C(C=CC(=C1)Br)N[C@@H]2CC[NH+](C2)CC3=CC=CC=C3
C18H22BrN2+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
346.3 g/mol
Property Name
XLogP3-AA
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
345.09664 g/mol
Property Name
Monoisotopic Mass
Property Value
345.09664 g/mol
Property Name
Topological Polar Surface Area
Property Value
16.5 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
316
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS