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Chemical ID: 4847775

CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN(C)C)O

Chemical ID:

4847775

Name [?]:

1-(2-dimethylaminoethyl)-3-hydroxy-5-(4-nitrophenyl)-4-(4-propoxybenzoyl)-5H-pyrrol-2-one

SMILES [?]:

CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN(C)C)O

InChi [?]:

InChI=1/C24H27N3O6/c1-4-15-33-19-11-7-17(8-12-19)22(28)20-21(16-5-9-18(10-6-16)27(31)32)26(14-13-25(2)3)24(30)23(20)29/h5-12,21,29H,4,13-15H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,31,32,2,20,24,7,9,21,23,6,10,29,28,3,19,8,22,5,13,18,11,14,15,30,17,25,12,33,16,26,27,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)(31,32)/CRV:27.5/rA:33cCCCOCCCCCCCOCCCONCCCCCCCN+OO-CCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s17;s28;s29;s30;s30;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₃O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	7.02528
Area:	716.853
Solvation:	-10.896
Coulombic:	-67.197

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	453.488
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.52
LogP (Chemaxon):	0.14

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value