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Chemical ID: 4894854

CC(C)COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCCN(C)C)O

Chemical ID:

4894854

Name [?]:

1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-isobutoxybenzoyl)-5-(3-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

CC(C)COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCCN(C)C)O

InChi [?]:

InChI=1/C26H31N3O6/c1-17(2)16-35-21-11-9-18(10-12-21)24(30)22-23(19-7-5-8-20(15-19)29(33)34)28(26(32)25(22)31)14-6-13-27(3)4/h5,7-12,15,17,23,31H,6,13-14,16H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,3,33,34,22,30,21,23,8,10,7,11,31,29,25,4,2,9,20,24,6,14,19,12,15,16,32,18,26,13,35,17,27,28,5/E:(1,2)(3,4)(9,10)(11,12)(33,34)/CRV:29.5/rA:35cCCCCOCCCCCCCOCCCONCCCCCCCN+OO-CCCNCCO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s18;s29;s30;s31;s32;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁N₃O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	8.15283
Area:	762.834
Solvation:	-10.918
Coulombic:	-67.2198

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	481.541
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	4.17
LogP (Chemaxon):	0.25

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value