Chemical ID: 5699499

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)OCC=C)[O-])C(=O)C1=O)c3cccnc3
Chemical ID:
5699499
Name [?]:
(4-allyloxyphenyl)-[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(3-pyridyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)OCC=C)[O-])C(=O)C1=O)c3cccnc3
InChi [?]:
InChI=1/C24H27N3O4/c1-4-15-31-19-10-8-17(9-11-19)22(28)20-21(18-7-5-12-25-16-18)27(24(30)23(20)29)14-6-13-26(2)3/h4-5,7-12,16,21,28H,1,6,13-15H2,2-3H3
InChi Info:
AuxInfo=1/1/N:20,1,3,19,28,5,27,12,16,13,15,29,4,6,18,31,11,26,14,9,8,10,22,24,30,2,7,21,23,25,17/E:(2,3)(8,9)(10,11)/rA:31cCN+CCCCNCCCCCCCCCOCCCO-COCOCCCCNC/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s10;s9;d22;s7s22;d24;s8;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27N3O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:-42.6045
Area:631.009
Solvation:-58.3797
Coulombic:-15.5487
Bond Count [?]
All:33
Single:23
Double:10
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:421.489
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.04
LogP (Chemaxon):-2.03

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