Chemical ID: 7449107

C[NH+](C)CCN1C(C(=C(c2ccc3c(c2)OCCO3)[O-])C(=O)C1=O)c4ccccc4
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue