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Chemical ID: 5927945

Cc1ccc2nc(c(n2c1)NC3CCCCC3)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

5927945

Name [?]:

N-cyclohexyl-4-methyl-8-(3-nitrophenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine

SMILES [?]:

Cc1ccc2nc(c(n2c1)NC3CCCCC3)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H22N4O2/c1-14-10-11-18-22-19(15-6-5-9-17(12-15)24(25)26)20(23(18)13-14)21-16-7-3-2-4-8-16/h5-6,9-13,16,21H,2-4,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,20,19,13,17,21,3,4,23,10,2,18,12,22,5,7,8,11,6,9,24,25,26/E:(3,4)(7,8)(25,26)/CRV:24.5/rA:26nCCCCCNCCNCNCCCCCCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;s14;s15;s12s16;s7;s18;d19;s20;d21;d18s22;s22;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₄O₂
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	6.77097
Area:	558.034
Solvation:	-7.17988
Coulombic:	-36.5691

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	350.414
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.82
LogP (Chemaxon):	4.95

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