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Chemical ID: 7015452

CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN(C)C)O

Chemical ID:

7015452

Name [?]:

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

SMILES [?]:

CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN(C)C)O

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,31,32,2,7,8,6,20,24,21,23,29,28,3,10,19,9,22,5,13,18,11,14,15,30,17,25,12,33,16,26,27,4/E:(2,3)(8,9)(10,11)(31,32)/CRV:27.5/rA:33cCCCOCCCCCCCOCCCONCCCCCCCN+OO-CCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;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:	60
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	6.79948
Area:	715.065
Solvation:	-11.0772
Coulombic:	-66.9448

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