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Chemical ID: 6741056

Chemical ID:

6741056

Name [?]:

[4-[(3-bromophenyl)methylamino]phenyl]-dimethyl-ammonium

SMILES [?]:

C[NH+](C)c1ccc(cc1)NCc2cccc(c2)Br

InChi [?]:

InChI=1/C15H17BrN2/c1-18(2)15-8-6-14(7-9-15)17-11-12-4-3-5-13(16)10-12/h3-10,17H,11H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,14,13,15,6,8,5,9,17,11,12,16,7,4,18,10,2/E:(1,2)(6,7)(8,9)/rA:18nCN+CCCCCCCNCCCCCCCBr/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;d13;s14;d15;d12s16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₈BrN₂₊
All Atoms:	36
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.4641
Area:	466.667
Solvation:	-32.1308
Coulombic:	16.6934

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	306.221
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.39
LogP (Chemaxon):	4.45

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value