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Chemical ID: 7455652

CC12CC(CN(C1)Cc3ccccc3)(CN(C2)Cc4ccc(cc4)Br)C

Chemical ID:

7455652

Name [?]:

7-benzyl-3-[(4-bromophenyl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane

SMILES [?]:

CC12CC(CN(C1)Cc3ccccc3)(CN(C2)Cc4ccc(cc4)Br)C

InChi [?]:

InChI=1/C23H29BrN2/c1-22-14-23(2,16-25(15-22)12-19-6-4-3-5-7-19)18-26(17-22)13-20-8-10-21(24)11-9-20/h3-11H,12-18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,26,12,11,13,10,14,20,24,21,23,8,18,3,7,5,17,15,9,19,22,2,4,25,6,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)(22,23)/rA:26cCCCCCNCCCCCCCCCNCCCCCCCCBrC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;d10;s11;d12;d9s13;s4;s15;s2s16;s16;s18;s19;d20;s21;d22;d19s23;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₉BrN₂
All Atoms:	55
Heavy Atoms:	26
Chiral Atoms:	2

ZAP Information [?]

Total:	12.6813
Area:	577.925
Solvation:	-1.76683
Coulombic:	-13.7964

Bond Count [?]

All:	29
Single:	23
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	413.394
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.33
LogP (Chemaxon):	5.72

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value