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Chemical ID: 7184474

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)[N+](=O)[O-])O

Chemical ID:

7184474

Name [?]:

4-[hydroxy-(4-propoxyphenyl)-methylene]-5-(4-nitrophenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]pyrrolidine-2,3-dione

SMILES [?]:

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)[N+](=O)[O-])O

InChi [?]:

InChI=1/C26H29N3O7/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/h3-10,23,30H,2,11-17H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,2,28,32,7,9,29,31,6,10,20,19,22,26,3,23,25,27,8,30,5,12,13,11,17,15,21,14,33,36,18,16,34,35,24,4/E:(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(33,34)/CRV:29.5/rA:36cCCCOCCCCCCCCCNCOCOCCN+CCOCCCCCCCCN+OO-O/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s23;s24;s21s25;s13;s27;d28;s29;d30;d27s31;s30;d33;s33;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀N₃O₇₊
All Atoms:	66
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-30.2684
Area:	729.691
Solvation:	-48.5106
Coulombic:	-32.1344

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	496.532
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	2.47
LogP (Chemaxon):	0.68

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