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Chemical ID: 5177588

CCN(CC)CCn1c2ccc(cc2nc1Cc3ccc(cc3)OCC)[N+](=O)[O-]

Chemical ID:

5177588

Name [?]:

N-[2-[2-[(4-ethoxyphenyl)methyl]-5-nitro-benzoimidazol-1-yl]ethyl]-N-ethyl-ethanamine

SMILES [?]:

CCN(CC)CCn1c2ccc(cc2nc1Cc3ccc(cc3)OCC)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,5,26,2,4,25,19,23,11,20,22,10,6,7,17,13,18,12,21,14,9,16,15,3,8,27,28,29,24/E:(1,2)(4,5)(7,8)(10,11)(27,28)/CRV:26.5/rA:29nCCNCCCCNCCCCCCNCCCCCCCCOCCN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s8d15;s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;s12;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₈N₄O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.73531
Area:	629.766
Solvation:	-9.00883
Coulombic:	-35.1405

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	396.483
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.19
LogP (Chemaxon):	4.63

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