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Chemical ID: 5653648

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

Chemical ID:

5653648

Name [?]:

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

SMILES [?]:

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

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,5,2,4,16,15,17,26,7,14,18,25,27,6,8,29,13,24,11,10,12,20,22,28,3,9,19,21,23/E:(1,2)(3,4)(6,7)(10,11)/rA:29cCCN+CCCCCNCCCCCCCCCO-COCOCCCCNC/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:	C₂₃H₂₇N₃O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.0354
Area:	585.137
Solvation:	-55.6638
Coulombic:	-7.7839

Bond Count [?]

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

Chemical Properties

Molecular Weight:	393.479
H-Bond Donors:	1
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

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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