ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7153449

Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCC[NH+]4CCOCC4)O)C

Chemical ID:

7153449

Name [?]:

4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(3-nitrophenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5H-pyrrol-2-one

SMILES [?]:

Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCC[NH+]4CCOCC4)O)C

InChi [?]:

InChI=1/C26H29N3O6/c1-17-7-8-18(2)21(15-17)24(30)22-23(19-5-3-6-20(16-19)29(33)34)28(26(32)25(22)31)10-4-9-27-11-13-35-14-12-27/h3,5-8,15-16,23,31H,4,9-14H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,35,18,26,17,19,3,4,27,25,29,33,30,32,7,21,2,5,16,20,6,10,15,8,11,12,28,14,22,9,34,13,23,24,31/E:(11,12)(13,14)(33,34)/CRV:29.5/rA:35cCCCCCCCCOCCCONCCCCCCCN+OO-CCCN+CCOCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s14;s25;s26;s27;s28;s29;s30;s31;s28s32;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀N₃O₆₊
All Atoms:	65
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-29.3283
Area:	644.952
Solvation:	-45.4521
Coulombic:	-26.1229

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	480.533
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	3.65
LogP (Chemaxon):	0.88

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