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Chemical ID: 7160275

CC[NH+](CC)CCCN1C(C(=C(c2ccccc2)O)C(=O)C1=O)c3ccncc3

Chemical ID:

7160275

Name [?]:

diethyl-[3-[4-(hydroxy-phenyl-methylene)-2,3-dioxo-5-(4-pyridyl)pyrrolidin-1-yl]propyl]ammonium

SMILES [?]:

CC[NH+](CC)CCCN1C(C(=C(c2ccccc2)O)C(=O)C1=O)c3ccncc3

InChi [?]:

InChI=1/C23H27N3O3/c1-3-25(4-2)15-8-16-26-20(17-11-13-24-14-12-17)19(22(28)23(26)29)21(27)18-9-6-5-7-10-18/h5-7,9-14,20,27H,3-4,8,15-16H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,2,4,16,15,17,7,14,18,25,29,26,28,6,8,24,13,11,10,12,20,22,27,3,9,19,21,23/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/rA:29cCCN+CCCCCNCCCCCCCCCOCOCOCCCNCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s12;s11;d20;s9s20;d22;s10;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₃O₃₊
All Atoms:	57
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.1038
Area:	598.295
Solvation:	-35.0612
Coulombic:	-17.4516

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	394.487
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.36
LogP (Chemaxon):	-2.14

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