ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6908854

CC[NH+](CC)CCN1C(C(C(=O)C1=O)C(=O)c2ccncc2)c3ccccc3

Chemical ID:

6908854

Name [?]:

2-[2,3-dioxo-5-phenyl-4-(4-pyridylcarbonyl)pyrrolidin-1-yl]ethyl-diethyl-ammonium

SMILES [?]:

CC[NH+](CC)CCN1C(C(C(=O)C1=O)C(=O)c2ccncc2)c3ccccc3

InChi [?]:

InChI=1/C22H25N3O3/c1-3-24(4-2)14-15-25-19(16-8-6-5-7-9-16)18(21(27)22(25)28)20(26)17-10-12-23-13-11-17/h5-13,18-19H,3-4,14-15H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,2,4,26,25,27,24,28,18,22,19,21,6,7,23,17,10,9,15,11,13,20,3,8,16,12,14/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:28cCCN+CCCCNCCCOCOCOCCCNCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s8s11;d13;s10;d15;s15;s17;d18;s19;d20;d17s21;s9;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₃O₃₊
All Atoms:	54
Heavy Atoms:	28
Chiral Atoms:	2

ZAP Information [?]

Total:	-20.922
Area:	553.914
Solvation:	-34.7698
Coulombic:	-7.66634

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	380.46
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.45
LogP (Chemaxon):	2.03

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