Chemical ID: 7157886

CC(C)Oc1ccc(cc1)C(=O)C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccncc4
Chemical ID:
7157886
Name [?]:
4-(4-isopropoxybenzoyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5-(4-pyridyl)pyrrolidine-2,3-dione
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccncc4
InChi [?]:
InChI=1/C26H31N3O5/c1-18(2)34-21-6-4-20(5-7-21)24(30)22-23(19-8-10-27-11-9-19)29(26(32)25(22)31)13-3-12-28-14-16-33-17-15-28/h4-11,18,22-23H,3,12-17H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,21,7,9,6,10,30,34,31,33,22,20,24,28,25,27,2,29,8,5,13,14,11,18,16,32,23,15,12,19,17,26,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:34cCCCOCCCCCCCOCCNCOCOCCCN+CCOCCCCCNCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s23;s24;s25;s26;s23s27;s14;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H32N3O5+
All Atoms:66
Heavy Atoms:34
Chiral Atoms:2
ZAP Information [?]
Total:-20.505
Area:727.833
Solvation:-38.7009
Coulombic:-20.2061
Bond Count [?]
All:37
Single:28
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:466.549
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:1.36
LogP (Chemaxon):1.87

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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