Chemical ID: 5650969

CC(C)c1ccc(cc1)C2C(=C(c3ccc(c(c3)OC)OC)[O-])C(=O)C(=O)N2CC[NH+]4CCOCC4
Chemical ID:
5650969
Name [?]:
(3,4-dimethoxyphenyl)-[2-(4-isopropylphenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CC(C)c1ccc(cc1)C2C(=C(c3ccc(c(c3)OC)OC)[O-])C(=O)C(=O)N2CC[NH+]4CCOCC4
InChi [?]:
InChI=1/C28H34N2O6/c1-18(2)19-5-7-20(8-6-19)25-24(26(31)21-9-10-22(34-3)23(17-21)35-4)27(32)28(33)30(25)12-11-29-13-15-36-16-14-29/h5-10,17-18,25,31H,11-16H2,1-4H3
InChi Info:
AuxInfo=1/1/N:1,3,22,20,5,9,6,8,14,15,30,29,32,36,33,35,18,2,4,7,13,16,17,11,10,12,24,26,31,28,23,25,27,21,19,34/E:(1,2)(5,6)(7,8)(13,14)(15,16)/rA:36cCCCCCCCCCCCCCCCCCCOCOCO-COCONCCN+CCOCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s12;s11;d24;s24;d26;s10s26;s28;s29;s30;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H34N2O6
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:-41.753
Area:712.177
Solvation:-59.5574
Coulombic:-24.3326
Bond Count [?]
All:39
Single:30
Double:9
Rotors:8
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:494.579
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:2.97
LogP (Chemaxon):0.99

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Descriptor Annotations

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