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Chemical ID: 6748075

c1ccc(cc1)C(c2cc(ccc2NC(=O)c3ccccc3)Br)[NH2+]CC(=O)NN

Chemical ID:

6748075

Name [?]:

aminocarbamoylmethyl-[(2-benzamido-5-bromo-phenyl)-phenyl-methyl]-ammonium

SMILES [?]:

c1ccc(cc1)C(c2cc(ccc2NC(=O)c3ccccc3)Br)[NH2+]CC(=O)NN

InChi [?]:

InChI=1/C22H21BrN4O2/c23-17-11-12-19(26-22(29)16-9-5-2-6-10-16)18(13-17)21(25-14-20(28)27-24)15-7-3-1-4-8-15/h1-13,21,25H,14,24H2,(H,26,29)(H,27,28)/p+1

InChi Info:

AuxInfo=1/1/N:1,20,2,6,19,21,3,5,18,22,11,12,9,25,4,17,10,8,13,26,7,15,23,29,24,14,28,27,16/E:(3,4)(5,6)(7,8)(9,10)/rA:29cCCCCCCCCCCCCCNCOCCCCCCBrN+CCONN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s10;s7;s24;s25;d26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂BrN₄O₂₊
All Atoms:	51
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.2111
Area:	626.535
Solvation:	-36.8745
Coulombic:	-10.1828

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	454.34
H-Bond Donors:	6
H-Bond Acceptors:	6
XLogP:	3.05
LogP (Chemaxon):	3.93

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