Chemical ID: 5672776

Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4cccnc4)[O-]
Chemical ID:
5672776
Name [?]:
(4-isobutoxy-3-methyl-phenyl)-[1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-2-(3-pyridyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4cccnc4)[O-]
InChi [?]:
InChI=1/C28H35N3O5/c1-19(2)18-36-23-8-7-21(16-20(23)3)26(32)24-25(22-6-4-9-29-17-22)31(28(34)27(24)33)11-5-10-30-12-14-35-15-13-30/h4,6-9,16-17,19,25,32H,5,10-15,18H2,1-3H3
InChi Info:
AuxInfo=1/1/N:11,12,1,32,22,31,5,6,33,23,21,25,29,26,28,3,35,9,10,2,4,30,7,14,15,13,19,17,34,24,16,36,20,18,27,8/E:(1,2)(12,13)(14,15)/rA:36cCCCCCCCOCCCCCCCNCOCOCCCN+CCOCCCCCCNCO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s24;s25;s26;s27;s24s28;s15;s30;d31;s32;d33;d30s34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H35N3O5
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:-41.2206
Area:724.792
Solvation:-59.3404
Coulombic:-20.2608
Bond Count [?]
All:39
Single:30
Double:9
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:493.595
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.33
LogP (Chemaxon):-0.01

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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