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Chemical ID: 7192728

c1ccc(cc1)CC[NH+](Cc2ccccc2)C3CC[NH+](CC3)Cc4ccc(cc4)Br

Chemical ID:

7192728

Name [?]:

benzyl-[1-[(4-bromophenyl)methyl]-3,4,5,6-tetrahydro-2H-pyridin-4-yl]-phenethyl-ammonium

SMILES [?]:

c1ccc(cc1)CC[NH+](Cc2ccccc2)C3CC[NH+](CC3)Cc4ccc(cc4)Br

InChi [?]:

InChI=1/C27H31BrN2/c28-26-13-11-25(12-14-26)21-29-18-16-27(17-19-29)30(22-24-9-5-2-6-10-24)20-15-23-7-3-1-4-8-23/h1-14,27H,15-22H2/p+2

InChi Info:

AuxInfo=1/1/N:1,14,2,6,13,15,3,5,12,16,25,29,26,28,7,18,22,19,21,8,23,10,4,11,24,27,17,30,20,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/rA:30cCCCCCCCCN+CCCCCCCCCCN+CCCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;s18;s19;s20;s17s21;s20;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃BrN₂₊₂
All Atoms:	63
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-77.6409
Area:	653.024
Solvation:	-93.9665
Coulombic:	92.8963

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	465.468
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	6.54
LogP (Chemaxon):	6.51

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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