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Chemical ID: 7186463

C[NH+](C)CCN1C(C(C(=O)C1=O)C(=O)c2ccc(cc2)OCC=C)c3ccncc3

Chemical ID:

7186463

Name [?]:

2-[4-(4-allyloxybenzoyl)-2,3-dioxo-5-(4-pyridyl)pyrrolidin-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCN1C(C(C(=O)C1=O)C(=O)c2ccc(cc2)OCC=C)c3ccncc3

InChi [?]:

InChI=1/C23H25N3O4/c1-4-15-30-18-7-5-17(6-8-18)21(27)19-20(16-9-11-24-12-10-16)26(14-13-25(2)3)23(29)22(19)28/h4-12,19-20H,1,13-15H2,2-3H3/p+1

InChi Info:

AuxInfo=1/1/N:24,1,3,23,16,20,17,19,26,30,27,29,4,5,22,25,15,18,8,7,13,9,11,28,2,6,14,10,12,21/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:30cCN+CCCNCCCOCOCOCCCCCCOCCCCCCNCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s6s9;d11;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s7;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₃O₄₊
All Atoms:	56
Heavy Atoms:	30
Chiral Atoms:	2

ZAP Information [?]

Total:	-23.3623
Area:	609.596
Solvation:	-38.6022
Coulombic:	-14.0706

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	408.47
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.14
LogP (Chemaxon):	1.98

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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