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Chemical ID: 7182303

CC[NH+](CC)CCCNC(=O)c1cnn2c1nc(cc2C(F)(F)F)c3ccc(cc3)C

Chemical ID:

7182303

Name [?]:

diethyl-[3-[[4-(p-tolyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-7-yl]carbonylamino]propyl]ammonium

SMILES [?]:

CC[NH+](CC)CCCNC(=O)c1cnn2c1nc(cc2C(F)(F)F)c3ccc(cc3)C

InChi [?]:

InChI=1/C22H26F3N5O/c1-4-29(5-2)12-6-11-26-21(31)17-14-27-30-19(22(23,24)25)13-18(28-20(17)30)16-9-7-15(3)8-10-16/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,26,31)/p+1

InChi Info:

AuxInfo=1/1/N:1,5,31,2,4,7,27,29,26,30,8,6,19,13,28,25,12,18,20,16,10,21,22,23,24,9,14,17,3,15,11/E:(1,2)(4,5)(7,8)(9,10)(23,24,25)/rA:31nCCN+CCCCCNCOCCNNCNCCCCFFFCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s10;s12;d13;s14;d12s15;s16;d17;s18;s15d19;s20;s21;s21;s21;s18;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇F₃N₅O+
All Atoms:	58
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	-17.9785
Area:	666.752
Solvation:	-34.6473
Coulombic:	-20.3875

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	434.478
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.92
LogP (Chemaxon):	3.57

Name Annotations

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

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