ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7457127

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cccnc4)[O-]

Chemical ID:

7457127

Name [?]:

[4,5-dioxo-1-(1H-pyridin-5-ylmethyl)-2-(3-pyridyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)-methanolate

SMILES [?]:

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cccnc4)[O-]

InChi [?]:

InChI=1/C25H23N3O4/c1-2-13-32-20-9-7-18(8-10-20)23(29)21-22(19-6-4-12-27-15-19)28(25(31)24(21)30)16-17-5-3-11-26-14-17/h3-12,14-15,22,29H,2,13,16H2,1H3

InChi Info:

AuxInfo=1/1/N:1,2,22,28,21,27,7,9,6,10,23,29,3,25,31,19,20,8,26,5,12,13,11,17,15,24,30,14,32,18,16,4/E:(7,8)(9,10)/rA:32cCCCOCCCCCCCCCNCOCOCCCCCN+CCCCCNCO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;d21;s22;d23;d20s24;s13;s26;d27;s28;d29;d26s30;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₄
All Atoms:	55
Heavy Atoms:	32
Chiral Atoms:	None

ZAP Information [?]

Total:	-41.418
Area:	603.936
Solvation:	-56.5164
Coulombic:	-38.5675

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.46
LogP (Chemaxon):	None

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