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Chemical ID: 4126615

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)C)OCC(C)C)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4126615

Name [?]:

1-(2-diethylaminoethyl)-3-hydroxy-4-(4-isobutoxy-3-methyl-benzoyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)C)OCC(C)C)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C28H35N3O6/c1-6-29(7-2)14-15-30-25(20-8-11-22(12-9-20)31(35)36)24(27(33)28(30)34)26(32)21-10-13-23(19(5)16-21)37-17-18(3)4/h8-13,16,18,25,33H,6-7,14-15,17H2,1-5H3

InChi Info:

AuxInfo=1/0/N:1,5,27,28,23,2,4,30,34,18,31,33,19,6,7,22,25,26,21,29,17,32,20,10,9,15,11,12,3,8,35,16,14,13,36,37,24/E:(1,2)(3,4)(6,7)(8,9)(11,12)(35,36)/CRV:31.5/rA:37cCCNCCCCNCCCCOOCOCCCCCCCOCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s20;s24;s25;s26;s26;s9;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₅N₃O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	8.35891
Area:	769.634
Solvation:	-10.8819
Coulombic:	-67.5587

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	509.594
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	4.89
LogP (Chemaxon):	1.66

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value