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Chemical ID: 4823179

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN(C)C)O

Chemical ID:

4823179

Name [?]:

4-(4-butoxy-3-methyl-benzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN(C)C)O

InChi [?]:

InChI=1/C26H31N3O6/c1-5-6-15-35-21-12-9-19(16-17(21)2)24(30)22-23(18-7-10-20(11-8-18)29(33)34)28(14-13-27(3)4)26(32)25(22)31/h7-12,16,23,31H,5-6,13-15H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,12,33,34,2,3,22,26,8,23,25,7,31,30,4,10,11,21,9,24,6,15,20,13,16,17,32,19,27,14,35,18,28,29,5/E:(3,4)(7,8)(10,11)(33,34)/CRV:29.5/rA:35cCCCCOCCCCCCCCOCCCONCCCCCCCN+OO-CCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s19;s30;s31;s32;s32;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.03633
Area:	762.454
Solvation:	-11.025
Coulombic:	-67.1969

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:	4.31
LogP (Chemaxon):	1.01

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