ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7184612

C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7184612

Name [?]:

3-[3-(4-allyloxybenzoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H27N3O6/c1-4-16-34-20-12-8-18(9-13-20)23(29)21-22(17-6-10-19(11-7-17)28(32)33)27(25(31)24(21)30)15-5-14-26(2)3/h4,6-13,22,30H,1,5,14-16H2,2-3H3/p+1

InChi Info:

AuxInfo=1/1/N:25,1,3,24,5,27,31,17,21,28,30,18,20,4,6,23,26,16,29,19,9,8,14,10,11,2,7,32,15,13,12,33,34,22/E:(2,3)(6,7)(8,9)(10,11)(12,13)(32,33)/CRV:28.5/rA:34cCN+CCCCNCCCCOOCOCCCCCCOCCCCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s8;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈N₃O₆₊
All Atoms:	62
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-27.3059
Area:	724.976
Solvation:	-45.4303
Coulombic:	-29.7836

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	466.506
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	3.71
LogP (Chemaxon):	-0.22

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