Chemical ID: 7457778

CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccccc4OC)[O-]
Chemical ID:
7457778
Name [?]:
(4-isopropoxyphenyl)-[2-(2-methoxyphenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccccc4OC)[O-]
InChi [?]:
InChI=1/C28H34N2O6/c1-19(2)36-21-11-9-20(10-12-21)26(31)24-25(22-7-4-5-8-23(22)34-3)30(28(33)27(24)32)14-6-13-29-15-17-35-18-16-29/h4-5,7-12,19,25,31H,6,13-18H2,1-3H3
InChi Info:
AuxInfo=1/1/N:1,3,35,30,31,20,29,32,7,9,6,10,21,19,23,27,24,26,2,8,5,28,33,12,13,11,17,15,22,14,36,18,16,34,25,4/E:(1,2)(9,10)(11,12)(15,16)(17,18)/rA:36cCCCOCCCCCCCCCNCOCOCCCN+CCOCCCCCCCCOCO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s23;s24;s25;s22s26;s13;s28;d29;s30;d31;d28s32;s33;s34;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H34N2O6
All Atoms:70
Heavy Atoms:36
Chiral Atoms:None
ZAP Information [?]
Total:-42.7115
Area:690.02
Solvation:-59.962
Coulombic:-23.4069
Bond Count [?]
All:39
Single:30
Double:9
Rotors:9
Chiral:None
Rigid Segments:None
Chemical Properties
Molecular Weight:None
H-Bond Donors:None
H-Bond Acceptors:None
XLogP:3.08
LogP (Chemaxon):None

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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