ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5665231

C[NH+](C)CCCN1C(C(=C(c2ccncc2)[O-])C(=O)C1=O)c3ccc(cc3)OC

Chemical ID:

5665231

Name [?]:

[1-(3-dimethylammoniopropyl)-2-(4-methoxyphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-pyridyl)methanolate

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(c2ccncc2)[O-])C(=O)C1=O)c3ccc(cc3)OC

InChi [?]:

InChI=1/C22H25N3O4/c1-24(2)13-4-14-25-19(15-5-7-17(29-3)8-6-15)18(21(27)22(25)28)20(26)16-9-11-23-12-10-16/h5-12,19,26H,4,13-14H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,3,29,5,23,27,24,26,12,16,13,15,4,6,22,11,25,9,8,10,18,20,14,2,7,17,19,21,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:29cCN+CCCCNCCCCCCNCCO-COCOCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s10;s9;d18;s7s18;d20;s8;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₃O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.695
Area:	578.876
Solvation:	-58.1669
Coulombic:	-13.9311

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	395.452
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.43
LogP (Chemaxon):	-3.03

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value