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Chemical ID: 7187112

C=CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CC[NH+]4CCOCC4)O

Chemical ID:

7187112

Name [?]:

4-(4-allyloxybenzoyl)-3-hydroxy-5-(4-nitrophenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5H-pyrrol-2-one

SMILES [?]:

C=CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CC[NH+]4CCOCC4)O

InChi [?]:

InChI=1/C26H27N3O7/c1-2-15-36-21-9-5-19(6-10-21)24(30)22-23(18-3-7-20(8-4-18)29(33)34)28(26(32)25(22)31)12-11-27-13-16-35-17-14-27/h2-10,23,31H,1,11-17H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,20,24,7,9,21,23,6,10,29,28,31,35,3,32,34,19,8,22,5,13,18,11,14,15,30,17,25,12,36,16,26,27,33,4/E:(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(33,34)/CRV:29.5/rA:36cCCCOCCCCCCCOCCCONCCCCCCCN+OO-CCN+CCOCCO/rB:d1;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;s31;s32;s33;s30s34;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈N₃O₇₊
All Atoms:	64
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-29.1866
Area:	737.65
Solvation:	-47.6278
Coulombic:	-33.3005

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	494.517
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	2.95
LogP (Chemaxon):	0.65

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