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Chemical ID: 5271667

C[N+]1(CCc2c(c3ccccc3[nH]2)C1)CC(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5271667

Name [?]:

None

SMILES [?]:

C[N+]1(CCc2c(c3ccccc3[nH]2)C1)CC(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H20N3O3/c1-23(13-20(24)14-6-8-15(9-7-14)22(25)26)11-10-19-17(12-23)16-4-2-3-5-18(16)21-19/h2-9,21H,10-13H2,1H3/q+1

InChi Info:

AuxInfo=1/0/N:1,9,10,8,11,19,23,20,22,4,3,14,15,18,21,7,6,12,5,16,13,24,2,17,25,26/E:(6,7)(8,9)(25,26)/CRV:22.5,23+1/rA:26cCN+CCCCCCCCCCNCCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;s5s12;s2s6;s2;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀N₃O₃₊
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	1

ZAP Information [?]

Total:	-24.5995
Area:	544.091
Solvation:	-38.2017
Coulombic:	-1.21766

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	350.391
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.52
LogP (Chemaxon):	-1.68

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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