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Chemical ID: 7449107
Chemical ID:
7449107
Name [?]:
[1-(2-dimethylammonioethyl)-4,5-dioxo-2-phenyl-pyrrolidin-3-ylidene]-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)methanolate
SMILES [?]:
C[NH+](C)CCN1C(C(=C(c2ccc3c(c2)OCCO3)[O-])C(=O)C1=O)c4ccccc4
InChi [?]:
InChI=1/C23H24N2O5/c1-24(2)10-11-25-20(15-6-4-3-5-7-15)19(22(27)23(25)28)21(26)16-8-9-17-18(14-16)30-13-12-29-17/h3-9,14,20,26H,10-13H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,28,27,29,26,30,11,12,4,5,18,17,15,25,10,13,14,8,7,9,21,23,2,6,20,22,24,19,16/E:(1,2)(4,5)(6,7)/rA:30cCN+CCCNCCCCCCCCCOCCOO-COCOCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s16;s17;s13s18;s9;s8;d21;s6s21;d23;s7;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N2O5 |
All Atoms: | 54 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.3507 |
Area: | 582.386 |
Solvation: | -56.9103 |
Coulombic: | -20.3405 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.447 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.03 |
LogP (Chemaxon): | -1.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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