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Chemical ID: 6837849

CC1=C(C(n2c(nc(n2)c3ccccc3)N1)c4ccc(cc4)Br)C(=O)Nc5ccc[nH+]c5

Chemical ID:

6837849

Name [?]:

2-(4-bromophenyl)-4-methyl-8-phenyl-N-(1H-pyridin-5-yl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide

SMILES [?]:

CC1=C(C(n2c(nc(n2)c3ccccc3)N1)c4ccc(cc4)Br)C(=O)Nc5ccc[nH+]c5

InChi [?]:

InChI=1/C24H19BrN6O/c1-15-20(23(32)28-19-8-5-13-26-14-19)21(16-9-11-18(25)12-10-16)31-24(27-15)29-22(30-31)17-6-3-2-4-7-17/h2-14,21H,1H3,(H,28,32)(H,27,29,30)/p+1

InChi Info:

AuxInfo=1/1/N:1,13,12,14,29,11,15,28,18,22,19,21,30,32,2,17,10,20,27,3,4,8,24,6,23,31,16,26,7,9,5,25/E:(3,4)(6,7)(9,10)(11,12)/rA:32cCCCCNCNCNCCCCCCNCCCCCCBrCONCCCCN+C/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s2s6;s4;s17;d18;s19;d20;d17s21;s20;s3;d24;s24;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀BrN₆O+
All Atoms:	52
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.45
Area:	646.426
Solvation:	-36.6106
Coulombic:	-37.463

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	488.359
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.66
LogP (Chemaxon):	4.06

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

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Chemical Mix	Source	External ID	Descriptor	Value