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Chemical ID: 7015917

CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCN(CC)CC)O

Chemical ID:

7015917

Name [?]:

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

SMILES [?]:

CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCN(CC)CC)O

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,32,34,2,31,33,21,7,20,8,22,6,29,28,3,24,10,19,9,23,5,13,18,11,14,15,30,17,25,12,35,16,26,27,4/E:(2,3)(5,6)(33,34)/CRV:29.5/rA:35cCCCOCCCCCCCOCCCONCCCCCCCN+OO-CCNCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;d25;s25;s17;s28;s29;s30;s31;s30;s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁N₃O₆
All Atoms:	66
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	8.3391
Area:	762.637
Solvation:	-10.7268
Coulombic:	-67.3712

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	481.541
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	4.36
LogP (Chemaxon):	0.79

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