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Chemical ID: 7170971
Chemical ID:
7170971
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5-phenyl-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+]3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5
InChi [?]:
InChI=1/C26H28N2O6/c29-24(19-7-8-20-21(17-19)34-16-15-33-20)22-23(18-5-2-1-3-6-18)28(26(31)25(22)30)10-4-9-27-11-13-32-14-12-27/h1-3,5-8,17,23,30H,4,9-16H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,14,3,5,26,27,15,13,17,21,18,20,33,32,30,4,25,28,29,8,7,23,9,10,16,12,24,22,11,19,34,31/E:(2,3)(5,6)(11,12)(13,14)/rA:34cCCCCCCCCCCONCCCN+CCOCCOCOCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s7s10;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s9;s8;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s32;s28s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29N2O6+ |
All Atoms: | 63 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.886 |
Area: | 669.199 |
Solvation: | -38.616 |
Coulombic: | -34.2449 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 465.518 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.63 |
LogP (Chemaxon): | -0.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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