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Chemical ID: 7202606

CC[NH+](CC)CCCNC(=O)c1c(c2n(n1)C(CC(N2)c3ccc(cc3)Cl)C(F)(F)F)Cl

Chemical ID:

7202606

Name [?]:

3-[[9-chloro-3-(4-chlorophenyl)-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-dien-8-yl]carbonylamino]propyl-diethyl-ammonium

SMILES [?]:

CC[NH+](CC)CCCNC(=O)c1c(c2n(n1)C(CC(N2)c3ccc(cc3)Cl)C(F)(F)F)Cl

InChi [?]:

InChI=1/C21H26Cl2F3N5O/c1-3-30(4-2)11-5-10-27-20(32)18-17(23)19-28-15(13-6-8-14(22)9-7-13)12-16(21(24,25)26)31(19)29-18/h6-9,15-16,28H,3-5,10-12H2,1-2H3,(H,27,32)/p+1

InChi Info:

AuxInfo=1/1/N:1,5,2,4,7,22,26,23,25,8,6,18,21,24,19,17,13,12,14,10,28,27,32,29,30,31,9,20,16,3,15,11/E:(1,2)(3,4)(6,7)(8,9)(24,25,26)/rA:32cCCN+CCCCCNCOCCCNNCCCNCCCCCCClCFFFCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s10;s12;d13;s14;d12s15;s15;s17;s18;s14s19;s19;s21;d22;s23;d24;d21s25;s24;s17;s28;s28;s28;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₇Cl₂F₃N₅O+
All Atoms:	59
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	-15.8431
Area:	717.79
Solvation:	-33.7878
Coulombic:	-29.1689

Bond Count [?]

All:	34
Single:	28
Double:	6
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	493.373
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	5.7
LogP (Chemaxon):	3.02

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