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Chemical ID: 5700881

C[NH+](C)CCCN1C(C(=C(c2ccccc2)[O-])C(=O)C1=O)c3cccnc3

Chemical ID:

5700881

Name [?]:

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

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(c2ccccc2)[O-])C(=O)C1=O)c3cccnc3

InChi [?]:

InChI=1/C21H23N3O3/c1-23(2)12-7-13-24-18(16-10-6-11-22-14-16)17(20(26)21(24)27)19(25)15-8-4-3-5-9-15/h3-6,8-11,14,18,25H,7,12-13H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,3,14,13,15,24,5,12,16,23,25,4,6,27,11,22,9,8,10,18,20,26,2,7,17,19,21/E:(1,2)(4,5)(8,9)/rA:27cCN+CCCCNCCCCCCCCCO-COCOCCCCNC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₃O₃
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.8486
Area:	554.939
Solvation:	-57.7221
Coulombic:	-6.63613

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	365.426
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.51
LogP (Chemaxon):	-2.61

Name Annotations

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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