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Chemical ID: 5684283

CC[NH+](CC)CCN1C(C(=C(c2ccc(c(c2)C)OC)[O-])C(=O)C1=O)c3cccnc3

Chemical ID:

5684283

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(c(c2)C)OC)[O-])C(=O)C1=O)c3cccnc3

InChi [?]:

InChI=1/C24H29N3O4/c1-5-26(6-2)12-13-27-21(18-8-7-11-25-15-18)20(23(29)24(27)30)22(28)17-9-10-19(31-4)16(3)14-17/h7-11,14-15,21,28H,5-6,12-13H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,5,18,20,2,4,28,27,13,14,29,6,7,17,31,16,12,26,15,10,9,11,22,24,30,3,8,21,23,25,19/E:(1,2)(5,6)/rA:31cCCN+CCCCNCCCCCCCCCCOCO-COCOCCCCNC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s15;s19;s11;s10;d22;s8s22;d24;s9;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₃O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-38.887
Area:	615.707
Solvation:	-54.2797
Coulombic:	-15.9064

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	423.505
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.14
LogP (Chemaxon):	-1.35

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