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Chemical ID: 7447932
Chemical ID:
7447932
Name [?]:
2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl-[2-(4-methoxyphenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
COc1ccc(cc1)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2CCC[NH+]5CCOCC5
InChi [?]:
InChI=1/C27H30N2O7/c1-33-20-6-3-18(4-7-20)24-23(25(30)19-5-8-21-22(17-19)36-16-15-35-21)26(31)27(32)29(24)10-2-9-28-11-13-34-14-12-28/h3-8,17,24,30H,2,9-16H2,1H3
InChi Info:
AuxInfo=1/1/N:1,29,5,7,13,4,8,14,30,28,32,36,33,35,20,19,17,6,12,3,15,16,10,9,11,23,25,31,27,22,24,26,2,34,21,18/E:(3,4)(6,7)(11,12)(13,14)/rA:36cCOCCCCCCCCCCCCCCCOCCOO-COCONCCCN+CCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s19;s15s20;s11;s10;d23;s23;d25;s9s25;s27;s28;s29;s30;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O7 |
All Atoms: | 66 |
Heavy Atoms: | 36 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -44.46 |
Area: | 702.984 |
Solvation: | -62.0346 |
Coulombic: | -30.2888 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.9 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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